2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate

C18H25ClN2O3 — CID 108566503

IUPAC2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
SMILESCc1ccc(CCC(=O)N2CCC(NC(=O)OCCCl)CC2)cc1
InChIInChI=1S/C18H25ClN2O3/c1-14-2-4-15(5-3-14)6-7-17(22)21-11-8-16(9-12-21)20-18(23)24-13-10-19/h2-5,16H,6-13H2,1H3,(H,20,23)
InChIKeyYIMQHKYZQRILPC-UHFFFAOYSA-N
MW352.86 g/mol
LogP2.88
Rot. Bonds6

About 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate

2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate (PubChem CID 108566503) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
PubChem CID108566503
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
SMILESCc1ccc(CCC(=O)N2CCC(NC(=O)OCCCl)CC2)cc1
InChIInChI=1S/C18H25ClN2O3/c1-14-2-4-15(5-3-14)6-7-17(22)21-11-8-16(9-12-21)20-18(23)24-13-10-19/h2-5,16H,6-13H2,1H3,(H,20,23)
InChIKeyYIMQHKYZQRILPC-UHFFFAOYSA-N
XLogP2.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate
CID 108566100
prop-2-enyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566504
2-methyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]propanamide
CID 110822595
4-methyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]benzamide
CID 108549141
1-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119559786
2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate
CID 108565920
1-[4-(2-aminoethoxy)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 82688051
N-(1-butanoylpiperidin-4-yl)-3-(4-methylphenyl)propanamide
CID 110819291
benzyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566597
2-(4-chlorophenoxy)-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]acetamide
CID 108554355
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
3-cyclohexyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]propanamide
CID 108555735

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate (CID 108566503) is 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate is Cc1ccc(CCC(=O)N2CCC(NC(=O)OCCCl)CC2)cc1.
What is the InChIKey of 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate?
The InChIKey is YIMQHKYZQRILPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-14-2-4-15(5-3-14)6-7-17(22)21-11-8-16(9-12-21)20-18(23)24-13-10-19/h2-5,16H,6-13H2,1H3,(H,20,23).
What are the key properties of 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate?
2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate has a molecular weight of 352.86 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 108566503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).