(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone

C16H23ClN2O2 — CID 99776499

IUPAC(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
SMILESCC[C@@H](CO)N1CCN(C(=O)c2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C16H23ClN2O2/c1-3-14(11-20)18-6-8-19(9-7-18)16(21)13-4-5-15(17)12(2)10-13/h4-5,10,14,20H,3,6-9,11H2,1-2H3/t14-/m0/s1
InChIKeyVXMMRWPXHMNRKK-AWEZNQCLSA-N
MW310.82 g/mol
LogP2.18
Rot. Bonds4

About (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone

(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone (PubChem CID 99776499) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
PubChem CID99776499
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone
SMILESCC[C@@H](CO)N1CCN(C(=O)c2ccc(Cl)c(C)c2)CC1
InChIInChI=1S/C16H23ClN2O2/c1-3-14(11-20)18-6-8-19(9-7-18)16(21)13-4-5-15(17)12(2)10-13/h4-5,10,14,20H,3,6-9,11H2,1-2H3/t14-/m0/s1
InChIKeyVXMMRWPXHMNRKK-AWEZNQCLSA-N
XLogP2.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone with MolForge

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Related Compounds

2-[4-(4-chloro-3-methylbenzoyl)piperazin-1-yl]acetonitrile
CID 115694750
(4-ethylsulfanylphenyl)-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methanone
CID 110000381
[4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 111489787
[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone
CID 99830178
N-(2,5-dichlorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519706
1-[4-(4-chloro-3-methylbenzoyl)-1,4-diazepan-1-yl]-3-methoxypropan-1-one
CID 135088684
N-(2-chloro-4-methylphenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111754219
[4-[(2R)-1-hydroxybutan-2-yl]piperazin-1-yl]-[4-(1,3-oxazol-5-yl)phenyl]methanone
CID 97237412
N-(2-chloro-3-methylphenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 71973172
(4-chloro-3-iodophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 47039261
(4-chloro-3-methylphenyl)-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 86781380
N-(4-chlorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519709

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone (CID 99776499) is (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone is CC[C@@H](CO)N1CCN(C(=O)c2ccc(Cl)c(C)c2)CC1.
What is the InChIKey of (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone?
The InChIKey is VXMMRWPXHMNRKK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-14(11-20)18-6-8-19(9-7-18)16(21)13-4-5-15(17)12(2)10-13/h4-5,10,14,20H,3,6-9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone?
(4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone has a molecular weight of 310.82 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methylphenyl)-[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 99776499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).