4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide

C27H30ClN3O — CID 90645070

IUPAC4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide
SMILESNCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O/c28-24-15-13-21(14-16-24)20-31-27(32)26(17-18-29)30-19-7-12-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-16,26,30H,7,17-20,29H2,(H,31,32)
InChIKeyKVPYWPCXOCOBAY-UHFFFAOYSA-N
MW448.01 g/mol
LogP4.79
Rot. Bonds11

About 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide

4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide (PubChem CID 90645070) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide.

Molecular Properties

Compound Name4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide
PubChem CID90645070
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide
SMILESNCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1
InChIInChI=1S/C27H30ClN3O/c28-24-15-13-21(14-16-24)20-31-27(32)26(17-18-29)30-19-7-12-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-16,26,30H,7,17-20,29H2,(H,31,32)
InChIKeyKVPYWPCXOCOBAY-UHFFFAOYSA-N
XLogP4.79
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.01
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide?
The IUPAC name of 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide (CID 90645070) is 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide.
What is the SMILES notation for 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide?
The canonical SMILES for 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide is NCCC(NCCC=C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide?
The InChIKey is KVPYWPCXOCOBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O/c28-24-15-13-21(14-16-24)20-31-27(32)26(17-18-29)30-19-7-12-25(22-8-3-1-4-9-22)23-10-5-2-6-11-23/h1-6,8-16,26,30H,7,17-20,29H2,(H,31,32).
What are the key properties of 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide?
4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide has a molecular weight of 448.01 g/mol, XLogP of 4.79, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(4-chlorophenyl)methyl]-2-(4,4-diphenylbut-3-enylamino)butanamide is sourced from PubChem (CID 90645070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).