N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide

C28H29N5O2 — CID 10050241

IUPACN-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CN(C=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29N5O2/c1-22-25(13-8-14-30-22)26(19-29)31-15-17-32(18-16-31)27(35)20-33(21-34)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,21,26,28H,15-18,20H2,1H3
InChIKeyAZGZBAOEVIOOGR-UHFFFAOYSA-N
MW467.57 g/mol
LogP3.35
Rot. Bonds8

About N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide

N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide (PubChem CID 10050241) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide.

Molecular Properties

Compound NameN-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide
PubChem CID10050241
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC NameN-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CN(C=O)C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29N5O2/c1-22-25(13-8-14-30-22)26(19-29)31-15-17-32(18-16-31)27(35)20-33(21-34)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,21,26,28H,15-18,20H2,1H3
InChIKeyAZGZBAOEVIOOGR-UHFFFAOYSA-N
XLogP3.35
TPSA80.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide?
The IUPAC name of N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide (CID 10050241) is N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide.
What is the SMILES notation for N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide?
The canonical SMILES for N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide is Cc1ncccc1C(C#N)N1CCN(C(=O)CN(C=O)C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide?
The InChIKey is AZGZBAOEVIOOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-22-25(13-8-14-30-22)26(19-29)31-15-17-32(18-16-31)27(35)20-33(21-34)28(23-9-4-2-5-10-23)24-11-6-3-7-12-24/h2-14,21,26,28H,15-18,20H2,1H3.
What are the key properties of N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide?
N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide has a molecular weight of 467.57 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N-[2-[4-[cyano-(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]-2-oxoethyl]formamide is sourced from PubChem (CID 10050241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).