N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide

C23H30N4O2 — CID 109101971

IUPACN-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1cncc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H30N4O2/c1-4-5-9-25-22(28)19-14-20(16-24-15-19)23(29)27-12-10-26(11-13-27)21-8-6-7-17(2)18(21)3/h6-8,14-16H,4-5,9-13H2,1-3H3,(H,25,28)
InChIKeyRBLLXQHQZACMKT-UHFFFAOYSA-N
MW394.52 g/mol
LogP3.19
Rot. Bonds6

About N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide

N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 109101971) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
PubChem CID109101971
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
SMILESCCCCNC(=O)c1cncc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H30N4O2/c1-4-5-9-25-22(28)19-14-20(16-24-15-19)23(29)27-12-10-26(11-13-27)21-8-6-7-17(2)18(21)3/h6-8,14-16H,4-5,9-13H2,1-3H3,(H,25,28)
InChIKeyRBLLXQHQZACMKT-UHFFFAOYSA-N
XLogP3.19
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-4-carboxamide
CID 109079242
5-[4-(2-fluorophenyl)piperazine-1-carbonyl]-N-pentylpyridine-3-carboxamide
CID 109106697
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-propylpyridine-3-carboxamide
CID 109222825
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[5-(2-methoxyethylamino)-3-pyridinyl]methanone
CID 109227873
5-(4-benzylpiperazine-1-carbonyl)-N-butylpyridine-3-carboxamide
CID 109101958
5-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-pentylpyridine-3-carboxamide
CID 109106571
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(3-methylbutyl)pyridine-3-carboxamide
CID 109238474
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(5-morpholin-4-yl-3-pyridinyl)methanone
CID 109228601
N-[2-(dimethylamino)ethyl]-5-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyridine-3-carboxamide
CID 109104067
5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-pentylpyridine-2-carboxamide
CID 109194312
N-butyl-5-[4-(furan-2-carbonyl)piperazin-1-yl]pyridine-3-carboxamide
CID 109224407
N-(3-methoxypropyl)-5-(4-pyrimidin-2-ylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109103614

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide (CID 109101971) is N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide is CCCCNC(=O)c1cncc(C(=O)N2CCN(c3cccc(C)c3C)CC2)c1.
What is the InChIKey of N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is RBLLXQHQZACMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-5-9-25-22(28)19-14-20(16-24-15-19)23(29)27-12-10-26(11-13-27)21-8-6-7-17(2)18(21)3/h6-8,14-16H,4-5,9-13H2,1-3H3,(H,25,28).
What are the key properties of N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide?
N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 109101971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).