1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride

C21H25Cl2NO — CID 87591877

IUPAC1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride
SMILESCc1ccc(C2(C(=O)Cl)CCN(Cc3ccccc3)CC2)cc1C.Cl
InChIInChI=1S/C21H24ClNO.ClH/c1-16-8-9-19(14-17(16)2)21(20(22)24)10-12-23(13-11-21)15-18-6-4-3-5-7-18;/h3-9,14H,10-13,15H2,1-2H3;1H
InChIKeyRMWWEZXNXGNSQH-UHFFFAOYSA-N
MW378.34 g/mol
LogP5.02
Rot. Bonds4

About 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride

1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride (PubChem CID 87591877) has the molecular formula C21H25Cl2NO and a molecular weight of 378.34 g/mol. Its IUPAC name is 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride.

Molecular Properties

Compound Name1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride
PubChem CID87591877
Molecular FormulaC21H25Cl2NO
Molecular Weight378.34 g/mol
Exact Mass377.13
IUPAC Name1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride
SMILESCc1ccc(C2(C(=O)Cl)CCN(Cc3ccccc3)CC2)cc1C.Cl
InChIInChI=1S/C21H24ClNO.ClH/c1-16-8-9-19(14-17(16)2)21(20(22)24)10-12-23(13-11-21)15-18-6-4-3-5-7-18;/h3-9,14H,10-13,15H2,1-2H3;1H
InChIKeyRMWWEZXNXGNSQH-UHFFFAOYSA-N
XLogP5.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.34
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-4-(4-chlorophenyl)piperidine-4-carbonyl chloride
CID 87592673
(1-benzyl-4-phenylpiperidin-4-yl)-(4-methylpiperazin-1-yl)methanone
CID 59395182
1-benzyl-4-(4-fluorophenyl)piperidin-4-ol;hydrochloride
CID 71627119
1-benzyl-4-(3-methoxyphenyl)-N-oxopiperidine-4-carboxamide
CID 57241703
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
(1-benzyl-4-methylpiperidin-4-yl)methylcarbamic acid
CID 71268606
4-[1-benzyl-4-(3-methoxy-4-methylphenyl)piperidin-4-yl]-N,N-diethylbenzamide
CID 22729938
1-benzyl-4-(3-fluoro-4-methylphenyl)-4-hydroxypiperidine-3-carboxylic acid
CID 90910968
1-benzyl-4-(3,5-difluorophenyl)piperidin-4-ol
CID 139966182
1-benzyl-N-(1-fluoropropan-2-yl)-4-phenylpiperidine-4-carboxamide
CID 166370243
1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile
CID 70261851
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperidin-4-ol
CID 81116386

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride?
The IUPAC name of 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride (CID 87591877) is 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride.
What is the SMILES notation for 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride?
The canonical SMILES for 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride is Cc1ccc(C2(C(=O)Cl)CCN(Cc3ccccc3)CC2)cc1C.Cl.
What is the InChIKey of 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride?
The InChIKey is RMWWEZXNXGNSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO.ClH/c1-16-8-9-19(14-17(16)2)21(20(22)24)10-12-23(13-11-21)15-18-6-4-3-5-7-18;/h3-9,14H,10-13,15H2,1-2H3;1H.
What are the key properties of 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride?
1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride has a molecular weight of 378.34 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-(3,4-dimethylphenyl)piperidine-4-carbonyl chloride;hydrochloride is sourced from PubChem (CID 87591877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).