4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide

C21H25ClN4O2 — CID 42850042

IUPAC4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C21H25ClN4O2/c1-15(2)13-20(27)26-11-9-25(10-12-26)19-8-7-18(14-23-19)24-21(28)16-3-5-17(22)6-4-16/h3-8,14-15H,9-13H2,1-2H3,(H,24,28)
InChIKeyTXBRCERPXLPHPK-UHFFFAOYSA-N
MW400.91 g/mol
LogP3.68
Rot. Bonds5

About 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide

4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide (PubChem CID 42850042) has the molecular formula C21H25ClN4O2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide
PubChem CID42850042
Molecular FormulaC21H25ClN4O2
Molecular Weight400.91 g/mol
Exact Mass400.17
IUPAC Name4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1
InChIInChI=1S/C21H25ClN4O2/c1-15(2)13-20(27)26-11-9-25(10-12-26)19-8-7-18(14-23-19)24-21(28)16-3-5-17(22)6-4-16/h3-8,14-15H,9-13H2,1-2H3,(H,24,28)
InChIKeyTXBRCERPXLPHPK-UHFFFAOYSA-N
XLogP3.68
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[6-(4-propanoylpiperazin-1-yl)-3-pyridinyl]benzamide
CID 42850043
N-[6-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849984
2,4-difluoro-N-[6-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]-3-pyridinyl]benzamide
CID 46053345
4-chloro-N-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-pyridinyl]benzamide
CID 113014074
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
ethyl 5-[4-[5-[(4-methylbenzoyl)amino]-2-pyridinyl]piperazin-1-yl]-5-oxopentanoate
CID 46084352
N-[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-pyridinyl]-3-methylbutanamide
CID 42849978
ethyl 4-[5-(3-methylbutanoylamino)-2-pyridinyl]piperazine-1-carboxylate
CID 113014216
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
N-[6-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyridinyl]benzamide
CID 42849983
ethyl 4-[5-[(4-methoxybenzoyl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 113014232
5-[(4-chlorobenzoyl)amino]-N-[(4-fluorophenyl)methyl]-2-[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]benzamide
CID 42678186

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The IUPAC name of 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide (CID 42850042) is 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide.
What is the SMILES notation for 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The canonical SMILES for 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cn2)CC1.
What is the InChIKey of 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide?
The InChIKey is TXBRCERPXLPHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O2/c1-15(2)13-20(27)26-11-9-25(10-12-26)19-8-7-18(14-23-19)24-21(28)16-3-5-17(22)6-4-16/h3-8,14-15H,9-13H2,1-2H3,(H,24,28).
What are the key properties of 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide?
4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide has a molecular weight of 400.91 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-3-pyridinyl]benzamide is sourced from PubChem (CID 42850042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).