N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide

C21H27ClN4O — CID 20720906

IUPACN-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2C)cc1
InChIInChI=1S/C21H27ClN4O/c1-4-15(2)17-7-9-18(10-8-17)24-21(27)26-13-12-25(14-16(26)3)20-19(22)6-5-11-23-20/h5-11,15-16H,4,12-14H2,1-3H3,(H,24,27)
InChIKeyJVQNXFFVCBVMLA-UHFFFAOYSA-N
MW386.93 g/mol
LogP4.99
Rot. Bonds4

About N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide

N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide (PubChem CID 20720906) has the molecular formula C21H27ClN4O and a molecular weight of 386.93 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
PubChem CID20720906
Molecular FormulaC21H27ClN4O
Molecular Weight386.93 g/mol
Exact Mass386.19
IUPAC NameN-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide
SMILESCCC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2C)cc1
InChIInChI=1S/C21H27ClN4O/c1-4-15(2)17-7-9-18(10-8-17)24-21(27)26-13-12-25(14-16(26)3)20-19(22)6-5-11-23-20/h5-11,15-16H,4,12-14H2,1-3H3,(H,24,27)
InChIKeyJVQNXFFVCBVMLA-UHFFFAOYSA-N
XLogP4.99
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.93
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-(4-butan-2-ylphenyl)-2-methyl-4-(3-methyl-2-pyridinyl)piperazine-1-carboxamide
CID 142110725
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(4-propan-2-ylphenyl)piperazine-1-carbothioamide
CID 10172819
4-[3-chloro-5-(1-hydroxypropan-2-yl)-2-pyridinyl]-2-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
CID 90205997
4-(3-chloro-2-pyridinyl)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 142919023
(2R)-4-(3-chloro-2-pyridinyl)-2-methyl-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 10115523
2-methyl-N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430396
(2S)-N-(4-tert-butylphenyl)-4-[3-(dimethylamino)-2-pyridinyl]-2-methylpiperazine-1-carboxamide
CID 142660233
4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide
CID 73081832
4-(3-chloro-2-pyridinyl)-N-[4-(difluoromethyl)phenyl]piperazine-1-carboxamide
CID 21037631
acetylene;4-(3-chloro-2-pyridinyl)-2-methyl-N-[5-methyl-4-[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]piperazine-1-carboxamide;ethane
CID 142918997
(2R)-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-2-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide;methane
CID 160959250
(2S)-2-methyl-4-(6-methylpyridazin-3-yl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 157444836

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide (CID 20720906) is N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide is CCC(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2C)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is JVQNXFFVCBVMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O/c1-4-15(2)17-7-9-18(10-8-17)24-21(27)26-13-12-25(14-16(26)3)20-19(22)6-5-11-23-20/h5-11,15-16H,4,12-14H2,1-3H3,(H,24,27).
What are the key properties of N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide?
N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 386.93 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-4-(3-chloro-2-pyridinyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 20720906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).