4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide

C30H31Cl2N5O3 — CID 87481391

About 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide

4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide (PubChem CID 87481391) has the molecular formula C30H31Cl2N5O3 and a molecular weight of 580.52 g/mol. Its IUPAC name is 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide
• PubChem CID: 87481391
• Molecular Formula: C30H31Cl2N5O3
• Molecular Weight: 580.52 g/mol
• Exact Mass: 579.18
• IUPAC Name: 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide
• SMILES: N#CCN(CC(=O)CNC(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H31Cl2N5O3/c31-27-10-9-25(17-28(27)32)37(12-11-33)19-26(38)18-35-29(20-36-13-15-40-16-14-36)23-5-1-21(2-6-23)22-3-7-24(8-4-22)30(34)39/h1-10,17,29,35H,12-16,18-20H2,(H2,34,39)
• InChIKey: BEZRUNICLPULNV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 111.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.52
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide?

The IUPAC name of 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide (CID 87481391) is 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide.

What is the SMILES notation for 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide?

The canonical SMILES for 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide is N#CCN(CC(=O)CNC(CN1CCOCC1)c1ccc(-c2ccc(C(N)=O)cc2)cc1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide?

The InChIKey is BEZRUNICLPULNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2N5O3/c31-27-10-9-25(17-28(27)32)37(12-11-33)19-26(38)18-35-29(20-36-13-15-40-16-14-36)23-5-1-21(2-6-23)22-3-7-24(8-4-22)30(34)39/h1-10,17,29,35H,12-16,18-20H2,(H2,34,39).

What are the key properties of 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide?

4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide has a molecular weight of 580.52 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[[3-[3,4-dichloro-N-(cyanomethyl)anilino]-2-oxopropyl]amino]-2-morpholin-4-ylethyl]phenyl]benzamide is sourced from PubChem (CID 87481391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).