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

C30H33N3O7 — CID 23779094

IUPAC[(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESC[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1OCCO
InChIInChI=1S/C30H33N3O7/c1-20(8-2-7-13-28(35)33-24-11-5-4-10-23(24)31)29(22-9-3-6-12-25(22)37-17-16-34)40-30(36)32-21-14-15-26-27(18-21)39-19-38-26/h3-7,9-15,18,20,29,34H,2,8,16-17,19,31H2,1H3,(H,32,36)(H,33,35)/b13-7+/t20-,29-/m1/s1
InChIKeyYNPMEJDRKNKCJB-NGIGCPGRSA-N
MW547.61 g/mol
LogP5.27
Rot. Bonds12

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

[(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate (PubChem CID 23779094) has the molecular formula C30H33N3O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
PubChem CID23779094
Molecular FormulaC30H33N3O7
Molecular Weight547.61 g/mol
Exact Mass547.23
IUPAC Name[(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
SMILESC[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1OCCO
InChIInChI=1S/C30H33N3O7/c1-20(8-2-7-13-28(35)33-24-11-5-4-10-23(24)31)29(22-9-3-6-12-25(22)37-17-16-34)40-30(36)32-21-14-15-26-27(18-21)39-19-38-26/h3-7,9-15,18,20,29,34H,2,8,16-17,19,31H2,1H3,(H,32,36)(H,33,35)/b13-7+/t20-,29-/m1/s1
InChIKeyYNPMEJDRKNKCJB-NGIGCPGRSA-N
XLogP5.27
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.61
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate 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)-5-(hydroxyamino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23976842
[(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
[(E,1S,2S)-7-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23808115
[(E,1S,2S)-7-(hydroxyamino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23892887
[(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,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-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-(4-acetylphenyl)carbamate
CID 23865130
[(E,1R,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(1,3-benzodioxol-5-yl)carbamate
CID 23778770
(E,6S,7R)-7-[2-(2-hydroxyethoxy)phenyl]-6-methyl-7-(naphthalen-1-ylcarbamoyloxy)hept-2-enoic acid
CID 23976838
[(E,1R,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23976498
[(E,1S,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23920539

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate (CID 23779094) is [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate.
What is the SMILES notation for [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate is C[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1OCCO.
What is the InChIKey of [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
The InChIKey is YNPMEJDRKNKCJB-NGIGCPGRSA-N. The full InChI is InChI=1S/C30H33N3O7/c1-20(8-2-7-13-28(35)33-24-11-5-4-10-23(24)31)29(22-9-3-6-12-25(22)37-17-16-34)40-30(36)32-21-14-15-26-27(18-21)39-19-38-26/h3-7,9-15,18,20,29,34H,2,8,16-17,19,31H2,1H3,(H,32,36)(H,33,35)/b13-7+/t20-,29-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate?
[(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate has a molecular weight of 547.61 g/mol, XLogP of 5.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-7-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(1,3-benzodioxol-5-yl)carbamate is sourced from PubChem (CID 23779094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).