3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide

C74H88N10O20 — CID 159061267

IUPAC3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide
SMILESCC(C)COc1cc(C(N)=O)ccc1NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC(C)C)c2)c(OC(C)C)c1.CCCCOc1cc(C(N)=O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCCCC)c1.CCCOc1cc(C(N)=O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1
InChIInChI=1S/C31H36N4O8.C22H27N3O6.C21H25N3O6/c1-17(2)16-41-26-13-20(29(32)36)7-10-23(26)33-30(37)21-8-11-24(27(14-21)42-18(3)4)34-31(38)22-9-12-25(35(39)40)28(15-22)43-19(5)6;1-3-5-11-30-19-13-15(21(23)26)7-9-17(19)24-22(27)16-8-10-18(25(28)29)20(14-16)31-12-6-4-2;1-4-9-29-18-10-14(20(22)25)5-7-16(18)23-21(26)15-6-8-17(24(27)28)19(11-15)30-12-13(2)3/h7-15,17-19H,16H2,1-6H3,(H2,32,36)(H,33,37)(H,34,38);7-10,13-14H,3-6,11-12H2,1-2H3,(H2,23,26)(H,24,27);5-8,10-11,13H,4,9,12H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyJYMONGUWUYRXLV-UHFFFAOYSA-N
MW1437.57 g/mol
LogP13.88
Rot. Bonds35

About 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide

3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide (PubChem CID 159061267) has the molecular formula C74H88N10O20 and a molecular weight of 1437.57 g/mol. Its IUPAC name is 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide.

Molecular Properties

Compound Name3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide
PubChem CID159061267
Molecular FormulaC74H88N10O20
Molecular Weight1437.57 g/mol
Exact Mass1436.62
IUPAC Name3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide
SMILESCC(C)COc1cc(C(N)=O)ccc1NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC(C)C)c2)c(OC(C)C)c1.CCCCOc1cc(C(N)=O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCCCC)c1.CCCOc1cc(C(N)=O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1
InChIInChI=1S/C31H36N4O8.C22H27N3O6.C21H25N3O6/c1-17(2)16-41-26-13-20(29(32)36)7-10-23(26)33-30(37)21-8-11-24(27(14-21)42-18(3)4)34-31(38)22-9-12-25(35(39)40)28(15-22)43-19(5)6;1-3-5-11-30-19-13-15(21(23)26)7-9-17(19)24-22(27)16-8-10-18(25(28)29)20(14-16)31-12-6-4-2;1-4-9-29-18-10-14(20(22)25)5-7-16(18)23-21(26)15-6-8-17(24(27)28)19(11-15)30-12-13(2)3/h7-15,17-19H,16H2,1-6H3,(H2,32,36)(H,33,37)(H,34,38);7-10,13-14H,3-6,11-12H2,1-2H3,(H2,23,26)(H,24,27);5-8,10-11,13H,4,9,12H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyJYMONGUWUYRXLV-UHFFFAOYSA-N
XLogP13.88
TPSA439.70 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001437.57
LogP ≤ 513.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide
CID 54755977
4-[[3-(2-naphthalen-2-ylethoxy)-4-nitrobenzoyl]amino]-3-phenylmethoxybenzamide;4-[[3-(2-naphthalen-2-ylethoxy)-4-nitrobenzoyl]amino]-3-propan-2-yloxybenzamide;4-[[3-(2-naphthalen-2-ylethoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide
CID 159019503
4-[[4-[(3-butan-2-yloxy-4-nitrobenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzamide;prop-2-enyl 4-[[4-[[4-[(2-aminoacetyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-butan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate;prop-2-enyl 4-[[4-[[4-[(2-aminoacetyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]-3-propan-2-yloxybenzoate
CID 159751491
4-nitro-3-[3-(propan-2-ylamino)propoxy]benzamide
CID 82988528
4-[4-[[4-carbamoyl-2-(2-methylpropoxy)phenyl]carbamoyl]-2-(2-methylpropoxy)anilino]-4-oxobutanoic acid
CID 54755618
4-[3-(2-methylpropoxy)propylamino]-3-nitrobenzamide
CID 26448987
3-butoxy-N-[2-(2-methylpropoxy)phenyl]benzamide
CID 17074307
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
methyl 4-nitro-3-octoxybenzoate
CID 18462171
3-amino-N-(3-fluoro-4-nitrophenyl)-4-propoxybenzamide
CID 110499941
methyl 3-butan-2-yloxy-4-[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propan-2-yloxybenzoyl]amino]-3-(2-methylpropoxy)benzoyl]amino]benzoate
CID 46853429

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide?
The IUPAC name of 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide (CID 159061267) is 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide.
What is the SMILES notation for 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide?
The canonical SMILES for 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide is CC(C)COc1cc(C(N)=O)ccc1NC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(OC(C)C)c2)c(OC(C)C)c1.CCCCOc1cc(C(N)=O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCCCC)c1.CCCOc1cc(C(N)=O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1.
What is the InChIKey of 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide?
The InChIKey is JYMONGUWUYRXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O8.C22H27N3O6.C21H25N3O6/c1-17(2)16-41-26-13-20(29(32)36)7-10-23(26)33-30(37)21-8-11-24(27(14-21)42-18(3)4)34-31(38)22-9-12-25(35(39)40)28(15-22)43-19(5)6;1-3-5-11-30-19-13-15(21(23)26)7-9-17(19)24-22(27)16-8-10-18(25(28)29)20(14-16)31-12-6-4-2;1-4-9-29-18-10-14(20(22)25)5-7-16(18)23-21(26)15-6-8-17(24(27)28)19(11-15)30-12-13(2)3/h7-15,17-19H,16H2,1-6H3,(H2,32,36)(H,33,37)(H,34,38);7-10,13-14H,3-6,11-12H2,1-2H3,(H2,23,26)(H,24,27);5-8,10-11,13H,4,9,12H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide?
3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide has a molecular weight of 1437.57 g/mol, XLogP of 13.88, 35 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[(3-butoxy-4-nitrobenzoyl)amino]benzamide;4-[[3-(2-methylpropoxy)-4-nitrobenzoyl]amino]-3-propoxybenzamide;3-(2-methylpropoxy)-4-[[4-[(4-nitro-3-propan-2-yloxybenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]benzamide is sourced from PubChem (CID 159061267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).