N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide

C27H31N5O2 — CID 16662757

IUPACN-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)CCc1ccccc1
InChIInChI=1S/C27H31N5O2/c1-27(2)19-31(16-17-32(27)25(33)15-12-20-8-4-3-5-9-20)24-14-13-21(18-29-24)26(34)30-23-11-7-6-10-22(23)28/h3-11,13-14,18H,12,15-17,19,28H2,1-2H3,(H,30,34)
InChIKeyJUBRJPWICBZPRC-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.98
Rot. Bonds6

About N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide

N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 16662757) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
PubChem CID16662757
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC NameN-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide
SMILESCC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)CCc1ccccc1
InChIInChI=1S/C27H31N5O2/c1-27(2)19-31(16-17-32(27)25(33)15-12-20-8-4-3-5-9-20)24-14-13-21(18-29-24)26(34)30-23-11-7-6-10-22(23)28/h3-11,13-14,18H,12,15-17,19,28H2,1-2H3,(H,30,34)
InChIKeyJUBRJPWICBZPRC-UHFFFAOYSA-N
XLogP3.98
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide 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-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide (CID 16662757) is N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide is CC1(C)CN(c2ccc(C(=O)Nc3ccccc3N)cn2)CCN1C(=O)CCc1ccccc1.
What is the InChIKey of N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?
The InChIKey is JUBRJPWICBZPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-27(2)19-31(16-17-32(27)25(33)15-12-20-8-4-3-5-9-20)24-14-13-21(18-29-24)26(34)30-23-11-7-6-10-22(23)28/h3-11,13-14,18H,12,15-17,19,28H2,1-2H3,(H,30,34).
What are the key properties of N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide?
N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 457.58 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-6-[3,3-dimethyl-4-(3-phenylpropanoyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 16662757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).