4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide

C54H55N9O12 — CID 159232431

IUPAC4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].CCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].COc1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H19N3O4.C17H19N3O4.C16H17N3O4/c1-28-18-9-5-8-17(13-18)23-21(25)16-10-11-19(20(12-16)24(26)27)22-14-15-6-3-2-4-7-15;1-3-9-18-15-8-7-12(10-16(15)20(22)23)17(21)19-13-5-4-6-14(11-13)24-2;1-3-17-14-8-7-11(9-15(14)19(21)22)16(20)18-12-5-4-6-13(10-12)23-2/h2-13,22H,14H2,1H3,(H,23,25);4-8,10-11,18H,3,9H2,1-2H3,(H,19,21);4-10,17H,3H2,1-2H3,(H,18,20)
InChIKeyKTBPKFNQSWBOQP-UHFFFAOYSA-N
MW1022.08 g/mol
LogP11.43
Rot. Bonds20

About 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide

4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide (PubChem CID 159232431) has the molecular formula C54H55N9O12 and a molecular weight of 1022.08 g/mol. Its IUPAC name is 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide.

Molecular Properties

Compound Name4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
PubChem CID159232431
Molecular FormulaC54H55N9O12
Molecular Weight1022.08 g/mol
Exact Mass1021.40
IUPAC Name4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].CCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].COc1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C21H19N3O4.C17H19N3O4.C16H17N3O4/c1-28-18-9-5-8-17(13-18)23-21(25)16-10-11-19(20(12-16)24(26)27)22-14-15-6-3-2-4-7-15;1-3-9-18-15-8-7-12(10-16(15)20(22)23)17(21)19-13-5-4-6-14(11-13)24-2;1-3-17-14-8-7-11(9-15(14)19(21)22)16(20)18-12-5-4-6-13(10-12)23-2/h2-13,22H,14H2,1H3,(H,23,25);4-8,10-11,18H,3,9H2,1-2H3,(H,19,21);4-10,17H,3H2,1-2H3,(H,18,20)
InChIKeyKTBPKFNQSWBOQP-UHFFFAOYSA-N
XLogP11.43
TPSA280.50 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001022.08
LogP ≤ 511.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-chlorophenyl)methylamino]-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 23857410
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
CID 9412693
4-[(3-methoxyphenyl)methylamino]-3-nitrobenzamide
CID 9111224
4-(ethylamino)-N-naphthalen-2-yl-3-nitrobenzamide
CID 26087424
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826592
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
4-(2-methoxyethylamino)-3-nitro-N-(3-propan-2-ylphenyl)benzamide
CID 42236853
4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide
CID 99182686
4-(2-aminoethylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 2947816
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide?
The IUPAC name of 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide (CID 159232431) is 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide.
What is the SMILES notation for 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide?
The canonical SMILES for 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide is CCCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].CCNc1ccc(C(=O)Nc2cccc(OC)c2)cc1[N+](=O)[O-].COc1cccc(NC(=O)c2ccc(NCc3ccccc3)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide?
The InChIKey is KTBPKFNQSWBOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4.C17H19N3O4.C16H17N3O4/c1-28-18-9-5-8-17(13-18)23-21(25)16-10-11-19(20(12-16)24(26)27)22-14-15-6-3-2-4-7-15;1-3-9-18-15-8-7-12(10-16(15)20(22)23)17(21)19-13-5-4-6-14(11-13)24-2;1-3-17-14-8-7-11(9-15(14)19(21)22)16(20)18-12-5-4-6-13(10-12)23-2/h2-13,22H,14H2,1H3,(H,23,25);4-8,10-11,18H,3,9H2,1-2H3,(H,19,21);4-10,17H,3H2,1-2H3,(H,18,20).
What are the key properties of 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide?
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide has a molecular weight of 1022.08 g/mol, XLogP of 11.43, 20 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;4-(ethylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide;N-(3-methoxyphenyl)-3-nitro-4-(propylamino)benzamide is sourced from PubChem (CID 159232431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).