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

C17H22ClN3O4 — CID 108565532

IUPAC2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate
SMILESCC(=O)Nc1cccc(C(=O)N2CCC(NC(=O)OCCCl)CC2)c1
InChIInChI=1S/C17H22ClN3O4/c1-12(22)19-15-4-2-3-13(11-15)16(23)21-8-5-14(6-9-21)20-17(24)25-10-7-18/h2-4,11,14H,5-10H2,1H3,(H,19,22)(H,20,24)
InChIKeyZYQQAPMEOZIVRH-UHFFFAOYSA-N
MW367.83 g/mol
LogP2.21
Rot. Bonds5

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

2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate (PubChem CID 108565532) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate
PubChem CID108565532
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Name2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate
SMILESCC(=O)Nc1cccc(C(=O)N2CCC(NC(=O)OCCCl)CC2)c1
InChIInChI=1S/C17H22ClN3O4/c1-12(22)19-15-4-2-3-13(11-15)16(23)21-8-5-14(6-9-21)20-17(24)25-10-7-18/h2-4,11,14H,5-10H2,1H3,(H,19,22)(H,20,24)
InChIKeyZYQQAPMEOZIVRH-UHFFFAOYSA-N
XLogP2.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 52.21
H-Bond Donors ≤ 52
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-methoxybenzoyl)piperidin-4-yl]carbamate
CID 108564006
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551288
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-2-ethylbutanamide
CID 108555614
2-chloroethyl N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamate
CID 108563826
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-3,5-dihydroxybenzamide
CID 108558184
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-4-methoxybenzamide
CID 108548929
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-2-hydroxybenzamide
CID 108551397
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-4-fluorobenzamide
CID 32508951
4-(3-acetamidobenzoyl)-N-cyclopentylpiperazine-1-carboxamide
CID 110812202
ethyl 4-[(3-acetamidobenzoyl)amino]piperidine-1-carboxylate
CID 9451154
N-[1-(3-acetamidobenzoyl)piperidin-4-yl]-2-(1-adamantyl)acetamide
CID 108550975
3-acetamido-N-[1-(3-methoxypropanoyl)piperidin-4-yl]benzamide
CID 108553862

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate (CID 108565532) is 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate is CC(=O)Nc1cccc(C(=O)N2CCC(NC(=O)OCCCl)CC2)c1.
What is the InChIKey of 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate?
The InChIKey is ZYQQAPMEOZIVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-12(22)19-15-4-2-3-13(11-15)16(23)21-8-5-14(6-9-21)20-17(24)25-10-7-18/h2-4,11,14H,5-10H2,1H3,(H,19,22)(H,20,24).
What are the key properties of 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate?
2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate has a molecular weight of 367.83 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[1-(3-acetamidobenzoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 108565532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).