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

C29H33N3O5 — CID 23865122

IUPAC[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
SMILESC[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1
InChIInChI=1S/C29H33N3O5/c1-21(10-5-8-17-27(34)32-26-16-7-6-15-25(26)30)28(22-11-9-14-24(20-22)36-19-18-33)37-29(35)31-23-12-3-2-4-13-23/h2-4,6-9,11-17,20-21,28,33H,5,10,18-19,30H2,1H3,(H,31,35)(H,32,34)/b17-8+/t21-,28-/m1/s1
InChIKeySGCSOLKEPLABKU-DSWUINQUSA-N
MW503.60 g/mol
LogP5.54
Rot. Bonds12

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

[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate (PubChem CID 23865122) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
PubChem CID23865122
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
SMILESC[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1
InChIInChI=1S/C29H33N3O5/c1-21(10-5-8-17-27(34)32-26-16-7-6-15-25(26)30)28(22-11-9-14-24(20-22)36-19-18-33)37-29(35)31-23-12-3-2-4-13-23/h2-4,6-9,11-17,20-21,28,33H,5,10,18-19,30H2,1H3,(H,31,35)(H,32,34)/b17-8+/t21-,28-/m1/s1
InChIKeySGCSOLKEPLABKU-DSWUINQUSA-N
XLogP5.54
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate 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,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23865130
[(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,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23865112
[(E,1R,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23865233
(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
[(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-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23779131
(E,6R,7S)-7-[(4-bromophenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enoic acid
CID 23920927
[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836771
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23892870
(E,6R,7R)-6-ethoxy-7-[3-(2-hydroxyethoxy)phenyl]-7-(phenylcarbamoyloxy)hept-2-enoic acid
CID 23750057
(E,6S,7S)-N-(2-aminophenyl)-7-hydroxy-7-[4-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23864980

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate?
The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate (CID 23865122) is [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate.
What is the SMILES notation for [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate?
The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate is C[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccccc1)c1cccc(OCCO)c1.
What is the InChIKey of [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate?
The InChIKey is SGCSOLKEPLABKU-DSWUINQUSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-21(10-5-8-17-27(34)32-26-16-7-6-15-25(26)30)28(22-11-9-14-24(20-22)36-19-18-33)37-29(35)31-23-12-3-2-4-13-23/h2-4,6-9,11-17,20-21,28,33H,5,10,18-19,30H2,1H3,(H,31,35)(H,32,34)/b17-8+/t21-,28-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate?
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate has a molecular weight of 503.60 g/mol, XLogP of 5.54, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate is sourced from PubChem (CID 23865122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).