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

C22H28N6O — CID 10500734

IUPAC2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C22H28N6O/c1-26(2)22(29)19-8-5-10-24-21(19)25-11-6-12-27-13-15-28(16-14-27)20-9-4-3-7-18(20)17-23/h3-5,7-10H,6,11-16H2,1-2H3,(H,24,25)
InChIKeyMMUHZWIMYVCCMO-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.28
Rot. Bonds7

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

2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide (PubChem CID 10500734) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
PubChem CID10500734
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide
SMILESCN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C22H28N6O/c1-26(2)22(29)19-8-5-10-24-21(19)25-11-6-12-27-13-15-28(16-14-27)20-9-4-3-7-18(20)17-23/h3-5,7-10H,6,11-16H2,1-2H3,(H,24,25)
InChIKeyMMUHZWIMYVCCMO-UHFFFAOYSA-N
XLogP2.28
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide?
The IUPAC name of 2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide (CID 10500734) is 2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide?
The canonical SMILES for 2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide is CN(C)C(=O)c1cccnc1NCCCN1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide?
The InChIKey is MMUHZWIMYVCCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-26(2)22(29)19-8-5-10-24-21(19)25-11-6-12-27-13-15-28(16-14-27)20-9-4-3-7-18(20)17-23/h3-5,7-10H,6,11-16H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide?
2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide has a molecular weight of 392.51 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-cyanophenyl)piperazin-1-yl]propylamino]-N,N-dimethylpyridine-3-carboxamide is sourced from PubChem (CID 10500734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).