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

C28H28N4O5 — CID 23948934

IUPAC[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
SMILESC[C@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H28N4O5/c1-19(6-15-26(34)32-25-5-3-2-4-24(25)30)27(21-9-13-23(14-10-21)36-17-16-33)37-28(35)31-22-11-7-20(18-29)8-12-22/h2-15,19,27,33H,16-17,30H2,1H3,(H,31,35)(H,32,34)/b15-6+/t19-,27-/m1/s1
InChIKeyRWPWAHTVMWKULS-WNSRSKMTSA-N
MW500.56 g/mol
LogP4.63
Rot. Bonds10

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

[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (PubChem CID 23948934) has the molecular formula C28H28N4O5 and a molecular weight of 500.56 g/mol. Its IUPAC name is [(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.

Molecular Properties

Compound Name[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
PubChem CID23948934
Molecular FormulaC28H28N4O5
Molecular Weight500.56 g/mol
Exact Mass500.21
IUPAC Name[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
SMILESC[C@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(OCCO)cc1
InChIInChI=1S/C28H28N4O5/c1-19(6-15-26(34)32-25-5-3-2-4-24(25)30)27(21-9-13-23(14-10-21)36-17-16-33)37-28(35)31-22-11-7-20(18-29)8-12-22/h2-15,19,27,33H,16-17,30H2,1H3,(H,31,35)(H,32,34)/b15-6+/t19-,27-/m1/s1
InChIKeyRWPWAHTVMWKULS-WNSRSKMTSA-N
XLogP4.63
TPSA146.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.63
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)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892998
[(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,1R,2R)-5-(2-aminoanilino)-2-ethoxy-1-[4-(2-hydroxyethoxy)phenyl]-5-oxopent-3-enyl] N-phenylcarbamate
CID 23921063
[(E,1S,2S)-5-(2-aminoanilino)-1-(3,5-dibromo-2-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23836414
[(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,1R)-5-(2-aminoanilino)-1-[2-(2-hydroxyethoxy)phenyl]-2,2-dimethyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate
CID 23892838
[(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-(4-hydroxyphenyl)-2-methyl-5-oxopent-3-enyl] N-(4-bromophenyl)carbamate
CID 23920822
[(E,1S)-7-(2-aminoanilino)-1-[3-(2-hydroxyethoxy)phenyl]-7-oxohept-5-enyl] N-(4-cyanophenyl)carbamate
CID 23836771

Frequently Asked Questions

What is the IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The IUPAC name of [(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate (CID 23948934) is [(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate.
What is the SMILES notation for [(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The canonical SMILES for [(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is C[C@H](/C=C/C(=O)Nc1ccccc1N)[C@@H](OC(=O)Nc1ccc(C#N)cc1)c1ccc(OCCO)cc1.
What is the InChIKey of [(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
The InChIKey is RWPWAHTVMWKULS-WNSRSKMTSA-N. The full InChI is InChI=1S/C28H28N4O5/c1-19(6-15-26(34)32-25-5-3-2-4-24(25)30)27(21-9-13-23(14-10-21)36-17-16-33)37-28(35)31-22-11-7-20(18-29)8-12-22/h2-15,19,27,33H,16-17,30H2,1H3,(H,31,35)(H,32,34)/b15-6+/t19-,27-/m1/s1.
What are the key properties of [(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate?
[(E,1R,2R)-5-(2-aminoanilino)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate has a molecular weight of 500.56 g/mol, XLogP of 4.63, 10 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)-1-[4-(2-hydroxyethoxy)phenyl]-2-methyl-5-oxopent-3-enyl] N-(4-cyanophenyl)carbamate is sourced from PubChem (CID 23948934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).