[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate

C28H31N3O6 — CID 23921063

IUPAC[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
SMILESCCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H31N3O6/c1-2-35-25(16-17-26(33)31-24-11-7-6-10-23(24)29)27(20-12-14-22(15-13-20)36-19-18-32)37-28(34)30-21-8-4-3-5-9-21/h3-17,25,27,32H,2,18-19,29H2,1H3,(H,30,34)(H,31,33)/b17-16+/t25-,27-/m1/s1
InChIKeyFJXIVZJZSSQODA-IJTCXXFASA-N
MW505.57 g/mol
LogP4.53
Rot. Bonds12

About [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate

[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate (PubChem CID 23921063) has the molecular formula C28H31N3O6 and a molecular weight of 505.57 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate.

Molecular Properties

Compound Name[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
PubChem CID23921063
Molecular FormulaC28H31N3O6
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
SMILESCCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H31N3O6/c1-2-35-25(16-17-26(33)31-24-11-7-6-10-23(24)29)27(20-12-14-22(15-13-20)36-19-18-32)37-28(34)30-21-8-4-3-5-9-21/h3-17,25,27,32H,2,18-19,29H2,1H3,(H,30,34)(H,31,33)/b17-16+/t25-,27-/m1/s1
InChIKeyFJXIVZJZSSQODA-IJTCXXFASA-N
XLogP4.53
TPSA132.14 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.53
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)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23750171
[(E,1S,2S)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-5-oxopent-3-enyl] N-benzoylcarbamate
CID 23779305
[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23948934
[(E,1S,2S)-5-(2-aminoanilino)-2-ethoxy-1-[2-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23920905
[(E,1R,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-phenylcarbamate
CID 23865112
[(E,1S,2S)-2-ethoxy-5-(hydroxyamino)-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948946
[(E,1R,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-(4-methylphenyl)carbamate
CID 23865233
[(E,1S,2S)-7-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methoxy-7-oxohept-5-enyl] N-(4-methylsulfanylphenyl)carbamate
CID 23836972
[(E,1R,2R)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-ethoxy-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23948374
[(E,1S,2S)-5-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23779131
[(E,1R,2R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-5-oxo-2-phenoxypent-3-enyl] N-(4-acetylphenyl)carbamate
CID 23948709
[(E,1R,2R)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-2-methyl-7-oxohept-5-enyl] N-phenylcarbamate
CID 23865122

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate?
The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate (CID 23921063) is [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate.
What is the SMILES notation for [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate?
The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate is CCO[C@H](/C=C/C(=O)Nc1ccccc1N)[C@H](OC(=O)Nc1ccccc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate?
The InChIKey is FJXIVZJZSSQODA-IJTCXXFASA-N. The full InChI is InChI=1S/C28H31N3O6/c1-2-35-25(16-17-26(33)31-24-11-7-6-10-23(24)29)27(20-12-14-22(15-13-20)36-19-18-32)37-28(34)30-21-8-4-3-5-9-21/h3-17,25,27,32H,2,18-19,29H2,1H3,(H,30,34)(H,31,33)/b17-16+/t25-,27-/m1/s1.
What are the key properties of [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate?
[(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate has a molecular weight of 505.57 g/mol, XLogP of 4.53, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate is sourced from PubChem (CID 23921063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).