4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid

C27H29ClN2O3 — CID 130220168

IUPAC4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid
SMILESC=C(/C=C\C(=C/C)c1cc(Cl)ccc1CN)C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H29ClN2O3/c1-3-19(25-15-22(28)11-8-21(25)16-29)7-4-17(2)24(14-18-5-6-18)26(31)30-23-12-9-20(10-13-23)27(32)33/h3-4,7-13,15,18,24H,2,5-6,14,16,29H2,1H3,(H,30,31)(H,32,33)/b7-4-,19-3+
InChIKeyMKEPVMAPCBLDRM-XJIMCRFMSA-N
MW464.99 g/mol
LogP6.07
Rot. Bonds10

About 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid

4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid (PubChem CID 130220168) has the molecular formula C27H29ClN2O3 and a molecular weight of 464.99 g/mol. Its IUPAC name is 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid
PubChem CID130220168
Molecular FormulaC27H29ClN2O3
Molecular Weight464.99 g/mol
Exact Mass464.19
IUPAC Name4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid
SMILESC=C(/C=C\C(=C/C)c1cc(Cl)ccc1CN)C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H29ClN2O3/c1-3-19(25-15-22(28)11-8-21(25)16-29)7-4-17(2)24(14-18-5-6-18)26(31)30-23-12-9-20(10-13-23)27(32)33/h3-4,7-13,15,18,24H,2,5-6,14,16,29H2,1H3,(H,30,31)(H,32,33)/b7-4-,19-3+
InChIKeyMKEPVMAPCBLDRM-XJIMCRFMSA-N
XLogP6.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.99
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 130220271
4-[[2-[5-[5-chloro-2-(trifluoromethoxy)phenyl]-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 144970061
4-[[4-(2-methylpropanoylamino)benzoyl]amino]benzoic acid
CID 17172328
4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 175210510
2-(aminomethyl)-N-(4-chlorophenyl)benzamide
CID 82546810
4-[(3-amino-2-methylpropanoyl)amino]benzoic acid
CID 62669470
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4-[[2-[5-(5-chloro-2-pyrazin-2-ylphenyl)-1-methoxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
CID 118548601
3-(1-cyclopropylpropan-2-ylcarbamoylamino)-4-fluorobenzoic acid
CID 63996542
4-[[2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutylpropanoyl]amino]benzoic acid
CID 86297950
4-[[2-[5-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid?
The IUPAC name of 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid (CID 130220168) is 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid is C=C(/C=C\C(=C/C)c1cc(Cl)ccc1CN)C(CC1CC1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid?
The InChIKey is MKEPVMAPCBLDRM-XJIMCRFMSA-N. The full InChI is InChI=1S/C27H29ClN2O3/c1-3-19(25-15-22(28)11-8-21(25)16-29)7-4-17(2)24(14-18-5-6-18)26(31)30-23-12-9-20(10-13-23)27(32)33/h3-4,7-13,15,18,24H,2,5-6,14,16,29H2,1H3,(H,30,31)(H,32,33)/b7-4-,19-3+.
What are the key properties of 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid?
4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid has a molecular weight of 464.99 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4Z,6E)-6-[2-(aminomethyl)-5-chlorophenyl]-2-(cyclopropylmethyl)-3-methylideneocta-4,6-dienoyl]amino]benzoic acid is sourced from PubChem (CID 130220168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).