[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate

C31H35N3O6 — CID 23865130

IUPAC[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H](c2cccc(OCCO)c2)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C31H35N3O6/c1-21(8-3-6-13-29(37)34-28-12-5-4-11-27(28)32)30(24-9-7-10-26(20-24)39-19-18-35)40-31(38)33-25-16-14-23(15-17-25)22(2)36/h4-7,9-17,20-21,30,35H,3,8,18-19,32H2,1-2H3,(H,33,38)(H,34,37)/b13-6+/t21-,30-/m1/s1
InChIKeyBHEXXBUXSDIZHK-WENNBLPWSA-N
MW545.64 g/mol
LogP5.74
Rot. Bonds13

About [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate

[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (PubChem CID 23865130) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
PubChem CID23865130
Molecular FormulaC31H35N3O6
Molecular Weight545.64 g/mol
Exact Mass545.25
IUPAC Name[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
SMILESCC(=O)c1ccc(NC(=O)O[C@@H](c2cccc(OCCO)c2)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1
InChIInChI=1S/C31H35N3O6/c1-21(8-3-6-13-29(37)34-28-12-5-4-11-27(28)32)30(24-9-7-10-26(20-24)39-19-18-35)40-31(38)33-25-16-14-23(15-17-25)22(2)36/h4-7,9-17,20-21,30,35H,3,8,18-19,32H2,1-2H3,(H,33,38)(H,34,37)/b13-6+/t21-,30-/m1/s1
InChIKeyBHEXXBUXSDIZHK-WENNBLPWSA-N
XLogP5.74
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.64
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
CID 23865122
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23892950
[(E,1S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23892870
[(E,1R,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23865233
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23808140
(E,6S,7R)-N-(2-aminophenyl)-7-hydroxy-7-[3-(2-hydroxyethoxy)phenyl]-6-methylhept-2-enamide
CID 23779048
[(E,1R,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23865112
[(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23779131
(E,6S,7S)-7-[(4-acetylphenyl)carbamoyloxy]-7-[3-(2-hydroxyethoxy)phenyl]-6-methoxyhept-2-enoic acid
CID 23865143
(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,2R)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23920925

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-(4-acetylphenyl)carbamate?
The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate (CID 23865130) is [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate is CC(=O)c1ccc(NC(=O)O[C@@H](c2cccc(OCCO)c2)[C@H](C)CC/C=C/C(=O)Nc2ccccc2N)cc1.
What is the InChIKey of [(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate?
The InChIKey is BHEXXBUXSDIZHK-WENNBLPWSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-21(8-3-6-13-29(37)34-28-12-5-4-11-27(28)32)30(24-9-7-10-26(20-24)39-19-18-35)40-31(38)33-25-16-14-23(15-17-25)22(2)36/h4-7,9-17,20-21,30,35H,3,8,18-19,32H2,1-2H3,(H,33,38)(H,34,37)/b13-6+/t21-,30-/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-(4-acetylphenyl)carbamate?
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate has a molecular weight of 545.64 g/mol, XLogP of 5.74, 13 rotatable bonds, 4 hydrogen bond donors, and 7 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-(4-acetylphenyl)carbamate is sourced from PubChem (CID 23865130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).