4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide

C19H27ClN2O2 — CID 43002401

IUPAC4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC1CC(C)CN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)C1
InChIInChI=1S/C19H27ClN2O2/c1-12(2)17(19(24)22-10-13(3)9-14(4)11-22)21-18(23)15-5-7-16(20)8-6-15/h5-8,12-14,17H,9-11H2,1-4H3,(H,21,23)/t13?,14?,17-/m0/s1
InChIKeyISPCRSBMQFUPQP-KVULBXGLSA-N
MW350.89 g/mol
LogP3.60
Rot. Bonds4

About 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide

4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 43002401) has the molecular formula C19H27ClN2O2 and a molecular weight of 350.89 g/mol. Its IUPAC name is 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID43002401
Molecular FormulaC19H27ClN2O2
Molecular Weight350.89 g/mol
Exact Mass350.18
IUPAC Name4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCC1CC(C)CN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)C1
InChIInChI=1S/C19H27ClN2O2/c1-12(2)17(19(24)22-10-13(3)9-14(4)11-22)21-18(23)15-5-7-16(20)8-6-15/h5-8,12-14,17H,9-11H2,1-4H3,(H,21,23)/t13?,14?,17-/m0/s1
InChIKeyISPCRSBMQFUPQP-KVULBXGLSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-[2-[(4-chlorobenzoyl)amino]-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119173939
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
N-[1-[3-(aminomethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119486980
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 112799549
N-[(2S)-1-(4-benzoylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25496758
N-[1-[3-(1-aminoethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119596484
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide;hydrochloride
CID 120747603
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041
4-chloro-N-[1-[4-(diethylsulfamoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 24598469
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-4-carboxamide
CID 24759741
4-chloro-N-[(2S)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55942603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide (CID 43002401) is 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide is CC1CC(C)CN(C(=O)[C@@H](NC(=O)c2ccc(Cl)cc2)C(C)C)C1.
What is the InChIKey of 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is ISPCRSBMQFUPQP-KVULBXGLSA-N. The full InChI is InChI=1S/C19H27ClN2O2/c1-12(2)17(19(24)22-10-13(3)9-14(4)11-22)21-18(23)15-5-7-16(20)8-6-15/h5-8,12-14,17H,9-11H2,1-4H3,(H,21,23)/t13?,14?,17-/m0/s1.
What are the key properties of 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide?
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 350.89 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43002401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).