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

C16H21ClN2O4 — CID 108564006

IUPAC2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate
SMILESCOc1cccc(C(=O)N2CCC(NC(=O)OCCCl)CC2)c1
InChIInChI=1S/C16H21ClN2O4/c1-22-14-4-2-3-12(11-14)15(20)19-8-5-13(6-9-19)18-16(21)23-10-7-17/h2-4,11,13H,5-10H2,1H3,(H,18,21)
InChIKeyDLMXALVSKAJIHP-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.26
Rot. Bonds5

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

2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate (PubChem CID 108564006) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is 2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate
PubChem CID108564006
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate
SMILESCOc1cccc(C(=O)N2CCC(NC(=O)OCCCl)CC2)c1
InChIInChI=1S/C16H21ClN2O4/c1-22-14-4-2-3-12(11-14)15(20)19-8-5-13(6-9-19)18-16(21)23-10-7-17/h2-4,11,13H,5-10H2,1H3,(H,18,21)
InChIKeyDLMXALVSKAJIHP-UHFFFAOYSA-N
XLogP2.26
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.26
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

prop-2-enyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate
CID 108564007
2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate
CID 108565532
2-chloroethyl N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamate
CID 108563826
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551244
methyl 4-[[1-(3-methoxybenzoyl)piperidin-4-yl]amino]-4-oxobutanoate
CID 110820541
3-hydroxy-N-[1-(3-methoxybenzoyl)piperidin-4-yl]benzamide
CID 108558264
N-[1-(3-methoxybenzoyl)piperidin-4-yl]naphthalene-1-carboxamide
CID 108554007
2-methoxy-N-[1-(3-methoxybenzoyl)piperidin-4-yl]benzamide
CID 108549181
3-methoxy-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide
CID 108550302
N-[1-(3-methoxybenzoyl)piperidin-4-yl]-2-sulfanylbenzamide
CID 108554674
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
N-[1-(furan-3-carbonyl)piperidin-4-yl]-3-methoxybenzamide
CID 38022754

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate (CID 108564006) is 2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate is COc1cccc(C(=O)N2CCC(NC(=O)OCCCl)CC2)c1.
What is the InChIKey of 2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate?
The InChIKey is DLMXALVSKAJIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O4/c1-22-14-4-2-3-12(11-14)15(20)19-8-5-13(6-9-19)18-16(21)23-10-7-17/h2-4,11,13H,5-10H2,1H3,(H,18,21).
What are the key properties of 2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate?
2-chloroethyl N-[1-(3-methoxybenzoyl)piperidin-4-yl]carbamate has a molecular weight of 340.81 g/mol, XLogP of 2.26, 5 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-methoxybenzoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 108564006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).