1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide

C29H36N6O — CID 88924419

About 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide

1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide (PubChem CID 88924419) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
• PubChem CID: 88924419
• Molecular Formula: C29H36N6O
• Molecular Weight: 484.65 g/mol
• Exact Mass: 484.30
• IUPAC Name: 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide
• SMILES: N#CCN1CCN(Cc2ccc(-c3ccc(C(C#N)CNC(=O)C4(N)CCCCC4)cc3)cc2)CC1
• InChI: InChI=1S/C29H36N6O/c30-14-15-34-16-18-35(19-17-34)22-23-4-6-24(7-5-23)25-8-10-26(11-9-25)27(20-31)21-33-28(36)29(32)12-2-1-3-13-29/h4-11,27H,1-3,12-13,15-19,21-22,32H2,(H,33,36)
• InChIKey: LNEQFEYIINCILT-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 109.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.65
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide (CID 88924419) is 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide is N#CCN1CCN(Cc2ccc(-c3ccc(C(C#N)CNC(=O)C4(N)CCCCC4)cc3)cc2)CC1.

What is the InChIKey of 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?

The InChIKey is LNEQFEYIINCILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c30-14-15-34-16-18-35(19-17-34)22-23-4-6-24(7-5-23)25-8-10-26(11-9-25)27(20-31)21-33-28(36)29(32)12-2-1-3-13-29/h4-11,27H,1-3,12-13,15-19,21-22,32H2,(H,33,36).

What are the key properties of 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide?

1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide has a molecular weight of 484.65 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-N-[2-cyano-2-[4-[4-[[4-(cyanomethyl)piperazin-1-yl]methyl]phenyl]phenyl]ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 88924419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).