2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide

C28H35N5O — CID 10766280

IUPAC2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C28H35N5O/c1-31(2)28(34)25-13-8-15-29-27(25)30-16-9-17-32-18-20-33(21-19-32)26-14-7-6-12-24(26)22-23-10-4-3-5-11-23/h3-8,10-15H,9,16-22H2,1-2H3,(H,29,30)
InChIKeyXDVGOGLXTJWEQW-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.00
Rot. Bonds9

About 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide

2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 10766280) has the molecular formula C28H35N5O and a molecular weight of 457.62 g/mol. Its IUPAC name is 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
PubChem CID10766280
Molecular FormulaC28H35N5O
Molecular Weight457.62 g/mol
Exact Mass457.28
IUPAC Name2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2Cc2ccccc2)CC1
InChIInChI=1S/C28H35N5O/c1-31(2)28(34)25-13-8-15-29-27(25)30-16-9-17-32-18-20-33(21-19-32)26-14-7-6-12-24(26)22-23-10-4-3-5-11-23/h3-8,10-15H,9,16-22H2,1-2H3,(H,29,30)
InChIKeyXDVGOGLXTJWEQW-UHFFFAOYSA-N
XLogP4.00
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide (CID 10766280) is 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2Cc2ccccc2)CC1.
What is the InChIKey of 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is XDVGOGLXTJWEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O/c1-31(2)28(34)25-13-8-15-29-27(25)30-16-9-17-32-18-20-33(21-19-32)26-14-7-6-12-24(26)22-23-10-4-3-5-11-23/h3-8,10-15H,9,16-22H2,1-2H3,(H,29,30).
What are the key properties of 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide?
2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 457.62 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-benzylphenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 10766280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).