N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C31H37N5O2 — CID 3892833

About N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3892833) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 3892833
• Molecular Formula: C31H37N5O2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.29
• IUPAC Name: N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCCN(CCC)c1ccc(C=NNC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C31H37N5O2/c1-5-20-36(21-6-2)28-18-14-25(15-19-28)23-32-34-31(38)29(33-30(37)26-10-8-7-9-11-26)22-24-12-16-27(17-13-24)35(3)4/h7-19,22-23H,5-6,20-21H2,1-4H3,(H,33,37)(H,34,38)
• InChIKey: IMEBBLIZOLTJOW-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 77.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3892833) is N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCCN(CCC)c1ccc(C=NNC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc1.

What is the InChIKey of N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is IMEBBLIZOLTJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-5-20-36(21-6-2)28-18-14-25(15-19-28)23-32-34-31(38)29(33-30(37)26-10-8-7-9-11-26)22-24-12-16-27(17-13-24)35(3)4/h7-19,22-23H,5-6,20-21H2,1-4H3,(H,33,37)(H,34,38).

What are the key properties of N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3892833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).