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

C17H23ClN2O4 — CID 108565920

IUPAC2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C(=O)CCOc2ccccc2)CC1)OCCCl
InChIInChI=1S/C17H23ClN2O4/c18-9-13-24-17(22)19-14-6-10-20(11-7-14)16(21)8-12-23-15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,19,22)
InChIKeyDKFQURWZETUWRE-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.41
Rot. Bonds7

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

2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate (PubChem CID 108565920) has the molecular formula C17H23ClN2O4 and a molecular weight of 354.83 g/mol. Its IUPAC name is 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate
PubChem CID108565920
Molecular FormulaC17H23ClN2O4
Molecular Weight354.83 g/mol
Exact Mass354.13
IUPAC Name2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate
SMILESO=C(NC1CCN(C(=O)CCOc2ccccc2)CC1)OCCCl
InChIInChI=1S/C17H23ClN2O4/c18-9-13-24-17(22)19-14-6-10-20(11-7-14)16(21)8-12-23-15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,19,22)
InChIKeyDKFQURWZETUWRE-UHFFFAOYSA-N
XLogP2.41
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 110820896
2-phenoxy-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108555833
N-[1-(3-phenoxypropanoyl)piperidin-4-yl]-2,2-diphenylacetamide
CID 108549605
1-[1-(3-phenoxypropanoyl)piperidin-4-yl]-3-propan-2-ylurea
CID 110820909
2-cyano-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108548392
2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566503
2-methyl-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 39512486
2-fluoro-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 108549375
4-methyl-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 108549132
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119623158
2,5-dichloro-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]benzamide
CID 108554611

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate (CID 108565920) is 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate is O=C(NC1CCN(C(=O)CCOc2ccccc2)CC1)OCCCl.
What is the InChIKey of 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate?
The InChIKey is DKFQURWZETUWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O4/c18-9-13-24-17(22)19-14-6-10-20(11-7-14)16(21)8-12-23-15-4-2-1-3-5-15/h1-5,14H,6-13H2,(H,19,22).
What are the key properties of 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate?
2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate has a molecular weight of 354.83 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[1-(3-phenoxypropanoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 108565920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).