N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide

C24H29N5O — CID 22235893

IUPACN-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide
SMILESN#CCNC(=O)C1CCCCN1c1ccc(-c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C24H29N5O/c25-12-13-27-24(30)23-3-1-2-16-29(23)22-10-6-20(7-11-22)19-4-8-21(9-5-19)28-17-14-26-15-18-28/h4-11,23,26H,1-3,13-18H2,(H,27,30)
InChIKeyVJDJSGIPWGVCTL-UHFFFAOYSA-N
MW403.53 g/mol
LogP2.76
Rot. Bonds5

About N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide

N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide (PubChem CID 22235893) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide
PubChem CID22235893
Molecular FormulaC24H29N5O
Molecular Weight403.53 g/mol
Exact Mass403.24
IUPAC NameN-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide
SMILESN#CCNC(=O)C1CCCCN1c1ccc(-c2ccc(N3CCNCC3)cc2)cc1
InChIInChI=1S/C24H29N5O/c25-12-13-27-24(30)23-3-1-2-16-29(23)22-10-6-20(7-11-22)19-4-8-21(9-5-19)28-17-14-26-15-18-28/h4-11,23,26H,1-3,13-18H2,(H,27,30)
InChIKeyVJDJSGIPWGVCTL-UHFFFAOYSA-N
XLogP2.76
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide?
The IUPAC name of N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide (CID 22235893) is N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide?
The canonical SMILES for N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide is N#CCNC(=O)C1CCCCN1c1ccc(-c2ccc(N3CCNCC3)cc2)cc1.
What is the InChIKey of N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide?
The InChIKey is VJDJSGIPWGVCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O/c25-12-13-27-24(30)23-3-1-2-16-29(23)22-10-6-20(7-11-22)19-4-8-21(9-5-19)28-17-14-26-15-18-28/h4-11,23,26H,1-3,13-18H2,(H,27,30).
What are the key properties of N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide?
N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-1-[4-(4-piperazin-1-ylphenyl)phenyl]piperidine-2-carboxamide is sourced from PubChem (CID 22235893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).