4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide

C26H35N3O4 — CID 53496264

IUPAC4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide
SMILESCC(C)C/C(=C/C(=O)c1ccc(N)cc1OC(C)C)Nc1ccc(C(N)=O)c(OC(C)C)c1
InChIInChI=1S/C26H35N3O4/c1-15(2)11-20(13-23(30)21-9-7-18(27)12-24(21)32-16(3)4)29-19-8-10-22(26(28)31)25(14-19)33-17(5)6/h7-10,12-17,29H,11,27H2,1-6H3,(H2,28,31)/b20-13-
InChIKeyMKOBHOMUBUHFKK-MOSHPQCFSA-N
MW453.58 g/mol
LogP5.17
Rot. Bonds11

About 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide

4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide (PubChem CID 53496264) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide.

Molecular Properties

Compound Name4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide
PubChem CID53496264
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide
SMILESCC(C)C/C(=C/C(=O)c1ccc(N)cc1OC(C)C)Nc1ccc(C(N)=O)c(OC(C)C)c1
InChIInChI=1S/C26H35N3O4/c1-15(2)11-20(13-23(30)21-9-7-18(27)12-24(21)32-16(3)4)29-19-8-10-22(26(28)31)25(14-19)33-17(5)6/h7-10,12-17,29H,11,27H2,1-6H3,(H2,28,31)/b20-13-
InChIKeyMKOBHOMUBUHFKK-MOSHPQCFSA-N
XLogP5.17
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.58
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-amino-2-propan-2-yloxybenzamide
CID 53495725
4-amino-2-(2-hydroxypropoxy)benzamide
CID 106955593
4-amino-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzamide
CID 106955525
4-[[4-[1-(4-amino-2-propan-2-yloxyphenyl)ethenylamino]-2-hydroxybenzoyl]amino]-3-propan-2-yloxybenzoic acid
CID 144771198
1-(5-amino-2-propan-2-yloxyphenyl)ethanone
CID 70224609
prop-2-enyl 4-[(4-amino-2-prop-2-enoxybenzoyl)amino]-2-prop-2-enoxybenzoate
CID 153496258
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
4-amino-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzamide
CID 106955522
4-amino-2-[2-(dimethylamino)-2-methylpropoxy]benzamide
CID 79679565
4-amino-N-(3-chloro-4-propan-2-yloxyphenyl)benzamide
CID 43712010
2-propan-2-yloxy-5-[[2-(1H-1,2,4-triazol-5-yl)acetyl]amino]benzamide
CID 166321364
4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid
CID 102288796

Frequently Asked Questions

What is the IUPAC name of 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide?
The IUPAC name of 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide (CID 53496264) is 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide.
What is the SMILES notation for 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide?
The canonical SMILES for 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide is CC(C)C/C(=C/C(=O)c1ccc(N)cc1OC(C)C)Nc1ccc(C(N)=O)c(OC(C)C)c1.
What is the InChIKey of 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide?
The InChIKey is MKOBHOMUBUHFKK-MOSHPQCFSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-15(2)11-20(13-23(30)21-9-7-18(27)12-24(21)32-16(3)4)29-19-8-10-22(26(28)31)25(14-19)33-17(5)6/h7-10,12-17,29H,11,27H2,1-6H3,(H2,28,31)/b20-13-.
What are the key properties of 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide?
4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide has a molecular weight of 453.58 g/mol, XLogP of 5.17, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(Z)-1-(4-amino-2-propan-2-yloxyphenyl)-5-methyl-1-oxohex-2-en-3-yl]amino]-2-propan-2-yloxybenzamide is sourced from PubChem (CID 53496264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).