[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate

C29H31N3O6 — CID 23836820

IUPAC[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate
SMILESNc1ccccc1NC(=O)/C=C/CCC[C@@H](OC(=O)NC(=O)c1ccccc1)c1cccc(OCCO)c1
InChIInChI=1S/C29H31N3O6/c30-24-14-7-8-15-25(24)31-27(34)17-6-2-5-16-26(22-12-9-13-23(20-22)37-19-18-33)38-29(36)32-28(35)21-10-3-1-4-11-21/h1,3-4,6-15,17,20,26,33H,2,5,16,18-19,30H2,(H,31,34)(H,32,35,36)/b17-6+/t26-/m1/s1
InChIKeyPDDACPZJNRFVTJ-QHBWSUAYSA-N
MW517.58 g/mol
LogP4.61
Rot. Bonds12

About [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate

[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate (PubChem CID 23836820) has the molecular formula C29H31N3O6 and a molecular weight of 517.58 g/mol. Its IUPAC name is [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate.

Molecular Properties

Compound Name[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate
PubChem CID23836820
Molecular FormulaC29H31N3O6
Molecular Weight517.58 g/mol
Exact Mass517.22
IUPAC Name[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate
SMILESNc1ccccc1NC(=O)/C=C/CCC[C@@H](OC(=O)NC(=O)c1ccccc1)c1cccc(OCCO)c1
InChIInChI=1S/C29H31N3O6/c30-24-14-7-8-15-25(24)31-27(34)17-6-2-5-16-26(22-12-9-13-23(20-22)37-19-18-33)38-29(36)32-28(35)21-10-3-1-4-11-21/h1,3-4,6-15,17,20,26,33H,2,5,16,18-19,30H2,(H,31,34)(H,32,35,36)/b17-6+/t26-/m1/s1
InChIKeyPDDACPZJNRFVTJ-QHBWSUAYSA-N
XLogP4.61
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836771
[(E,1R)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23921097
(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23892870
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
CID 23865122
(E,7R)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]hept-2-enamide
CID 23920857
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23892950
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23865130
[(E,1R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920953
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140
[(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23779305
[(E,1R,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23865112

Frequently Asked Questions

What is the IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate?
The IUPAC name of [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate (CID 23836820) is [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate.
What is the SMILES notation for [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate?
The canonical SMILES for [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate is Nc1ccccc1NC(=O)/C=C/CCC[C@@H](OC(=O)NC(=O)c1ccccc1)c1cccc(OCCO)c1.
What is the InChIKey of [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate?
The InChIKey is PDDACPZJNRFVTJ-QHBWSUAYSA-N. The full InChI is InChI=1S/C29H31N3O6/c30-24-14-7-8-15-25(24)31-27(34)17-6-2-5-16-26(22-12-9-13-23(20-22)37-19-18-33)38-29(36)32-28(35)21-10-3-1-4-11-21/h1,3-4,6-15,17,20,26,33H,2,5,16,18-19,30H2,(H,31,34)(H,32,35,36)/b17-6+/t26-/m1/s1.
What are the key properties of [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate?
[(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate has a molecular weight of 517.58 g/mol, XLogP of 4.61, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-benzoylcarbamate is sourced from PubChem (CID 23836820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).