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

C17H23ClN2O3 — CID 108566100

IUPAC2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C(=O)CCc2ccccc2)CC1)OCCCl
InChIInChI=1S/C17H23ClN2O3/c18-10-13-23-17(22)19-15-8-11-20(12-9-15)16(21)7-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,19,22)
InChIKeyWDCQRXUURMYNOK-UHFFFAOYSA-N
MW338.84 g/mol
LogP2.58
Rot. Bonds6

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

2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate (PubChem CID 108566100) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate
PubChem CID108566100
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C(=O)CCc2ccccc2)CC1)OCCCl
InChIInChI=1S/C17H23ClN2O3/c18-10-13-23-17(22)19-15-8-11-20(12-9-15)16(21)7-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,19,22)
InChIKeyWDCQRXUURMYNOK-UHFFFAOYSA-N
XLogP2.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 52.58
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-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566503
2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate
CID 108565920
benzyl N-[1-[3-(4-chlorophenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566597
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-phenylpropanamide
CID 108561867
2-amino-3-methoxy-N-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide;hydrochloride
CID 120986204
N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopropanecarboxamide
CID 110820836
(2R)-2-amino-N-[1-(3-phenylpropanoyl)piperidin-4-yl]propanamide
CID 119295787
ethyl 4-oxo-4-[[1-(3-phenylpropanoyl)piperidin-4-yl]amino]butanoate
CID 108566087
N-[1-(3-phenylpropanoyl)piperidin-4-yl]prop-2-enamide
CID 166406035
2,2,2-trifluoro-N-[1-(3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 108548737
1-amino-N-[1-(3-phenylpropanoyl)piperidin-4-yl]cyclopentane-1-carboxamide
CID 119295785
benzyl N-[1-(2-chloroacetyl)azepan-4-yl]carbamate
CID 156713841

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate (CID 108566100) is 2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate is O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)OCCCl.
What is the InChIKey of 2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate?
The InChIKey is WDCQRXUURMYNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c18-10-13-23-17(22)19-15-8-11-20(12-9-15)16(21)7-6-14-4-2-1-3-5-14/h1-5,15H,6-13H2,(H,19,22).
What are the key properties of 2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate?
2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate has a molecular weight of 338.84 g/mol, XLogP of 2.58, 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-phenylpropanoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 108566100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).