3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide

C32H38ClN5O2 — CID 67231004

About 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide

3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide (PubChem CID 67231004) has the molecular formula C32H38ClN5O2 and a molecular weight of 560.14 g/mol. Its IUPAC name is 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide
• PubChem CID: 67231004
• Molecular Formula: C32H38ClN5O2
• Molecular Weight: 560.14 g/mol
• Exact Mass: 559.27
• IUPAC Name: 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide
• SMILES: CCN(CC)C1CCN(C(Cc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C32H38ClN5O2/c1-3-37(4-2)27-19-20-38(22-27)30(32(40)35-26-16-14-25(33)15-17-26)21-24-11-9-23(10-12-24)13-18-31(39)36-29-8-6-5-7-28(29)34/h5-18,27,30H,3-4,19-22,34H2,1-2H3,(H,35,40)(H,36,39)/b18-13+
• InChIKey: CDRCFTZUZUKZOT-QGOAFFKASA-N
• XLogP: 5.54
• TPSA: 90.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.14
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide?

The IUPAC name of 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide (CID 67231004) is 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide.

What is the SMILES notation for 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide?

The canonical SMILES for 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide is CCN(CC)C1CCN(C(Cc2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C(=O)Nc2ccc(Cl)cc2)C1.

What is the InChIKey of 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide?

The InChIKey is CDRCFTZUZUKZOT-QGOAFFKASA-N. The full InChI is InChI=1S/C32H38ClN5O2/c1-3-37(4-2)27-19-20-38(22-27)30(32(40)35-26-16-14-25(33)15-17-26)21-24-11-9-23(10-12-24)13-18-31(39)36-29-8-6-5-7-28(29)34/h5-18,27,30H,3-4,19-22,34H2,1-2H3,(H,35,40)(H,36,39)/b18-13+.

What are the key properties of 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide?

3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide has a molecular weight of 560.14 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-3-(2-aminoanilino)-3-oxoprop-1-enyl]phenyl]-N-(4-chlorophenyl)-2-[3-(diethylamino)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 67231004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).