[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate

C33H35N3O5 — CID 23976415

IUPAC[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
SMILESCCO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C33H35N3O5/c1-3-40-30(14-8-9-15-31(38)36-28-13-7-6-12-27(28)34)32(41-33(39)35-23-18-16-22(2)17-19-23)26-20-21-29(37)25-11-5-4-10-24(25)26/h4-7,9-13,15-21,30,32,37H,3,8,14,34H2,1-2H3,(H,35,39)(H,36,38)/b15-9+/t30-,32-/m1/s1
InChIKeyJUDBZSBDDCIIAV-OHKWJMGNSA-N
MW553.66 g/mol
LogP7.11
Rot. Bonds11

About [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate

[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate (PubChem CID 23976415) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
PubChem CID23976415
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
SMILESCCO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C)cc1)c1ccc(O)c2ccccc12
InChIInChI=1S/C33H35N3O5/c1-3-40-30(14-8-9-15-31(38)36-28-13-7-6-12-27(28)34)32(41-33(39)35-23-18-16-22(2)17-19-23)26-20-21-29(37)25-11-5-4-10-24(25)26/h4-7,9-13,15-21,30,32,37H,3,8,14,34H2,1-2H3,(H,35,39)(H,36,38)/b15-9+/t30-,32-/m1/s1
InChIKeyJUDBZSBDDCIIAV-OHKWJMGNSA-N
XLogP7.11
TPSA122.91 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 57.11
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)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)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,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23749651
[(E,1R,2R)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-2-methyl-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23892441
[(E,1S,2S)-2-ethoxy-7-(hydroxyamino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-naphthalen-1-ylcarbamate
CID 23976451
[(E,1S,2S)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-7-oxohept-5-enyl] N-phenylcarbamate
CID 23836449
(E,6R,7R)-7-[(4-acetylphenyl)carbamoyloxy]-6-ethoxy-7-(4-hydroxynaphthalen-1-yl)hept-2-enoic acid
CID 23864618
[(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,2R)-7-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23920539
[(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,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(2-hydroxy-5-iodophenyl)-7-oxohept-5-enyl] N-benzoylcarbamate
CID 23864802
[(E,1S)-7-(2-aminoanilino)-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-bromophenyl)carbamate
CID 23864607
[(E,1S,2S)-7-(2-aminoanilino)-1-(5-bromo-2-hydroxyphenyl)-2-methoxy-7-oxohept-5-enyl] N-(4-acetylphenyl)carbamate
CID 23807844
(E,6S,7S)-N-(2-aminophenyl)-6-ethoxy-7-hydroxy-7-(2-hydroxy-5-iodophenyl)hept-2-enamide
CID 23948234

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?
The IUPAC name of [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate (CID 23976415) is [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate is CCO[C@H](CC/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccc(C)cc1)c1ccc(O)c2ccccc12.
What is the InChIKey of [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?
The InChIKey is JUDBZSBDDCIIAV-OHKWJMGNSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-3-40-30(14-8-9-15-31(38)36-28-13-7-6-12-27(28)34)32(41-33(39)35-23-18-16-22(2)17-19-23)26-20-21-29(37)25-11-5-4-10-24(25)26/h4-7,9-13,15-21,30,32,37H,3,8,14,34H2,1-2H3,(H,35,39)(H,36,38)/b15-9+/t30-,32-/m1/s1.
What are the key properties of [(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate?
[(E,1R,2R)-7-(2-aminoanilino)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate has a molecular weight of 553.66 g/mol, XLogP of 7.11, 11 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)-2-ethoxy-1-(4-hydroxynaphthalen-1-yl)-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate is sourced from PubChem (CID 23976415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).