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

C14H25ClN2O3 — CID 108566162

IUPAC2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate
SMILESCCC(CC)C(=O)N1CCC(NC(=O)OCCCl)CC1
InChIInChI=1S/C14H25ClN2O3/c1-3-11(4-2)13(18)17-8-5-12(6-9-17)16-14(19)20-10-7-15/h11-12H,3-10H2,1-2H3,(H,16,19)
InChIKeyXTGCDKRPIVHPIM-UHFFFAOYSA-N
MW304.82 g/mol
LogP2.38
Rot. Bonds6

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

2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate (PubChem CID 108566162) has the molecular formula C14H25ClN2O3 and a molecular weight of 304.82 g/mol. Its IUPAC name is 2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate
PubChem CID108566162
Molecular FormulaC14H25ClN2O3
Molecular Weight304.82 g/mol
Exact Mass304.16
IUPAC Name2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate
SMILESCCC(CC)C(=O)N1CCC(NC(=O)OCCCl)CC1
InChIInChI=1S/C14H25ClN2O3/c1-3-11(4-2)13(18)17-8-5-12(6-9-17)16-14(19)20-10-7-15/h11-12H,3-10H2,1-2H3,(H,16,19)
InChIKeyXTGCDKRPIVHPIM-UHFFFAOYSA-N
XLogP2.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 52.38
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

N-[1-(2-ethylbutanoyl)piperidin-4-yl]pyrrolidine-1-carboxamide
CID 124507283
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-methylbutanamide
CID 110820033
N-[1-(2-ethylbutanoyl)piperidin-4-yl]cyclohexanecarboxamide
CID 60550291
N-[1-[2-(aminomethyl)butanoyl]piperidin-4-yl]propanamide
CID 65227339
2-chloroethyl N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamate
CID 108563826
2-amino-N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methylpentanamide;hydrochloride
CID 119723573
2-methylpropyl N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamate
CID 108567264
2-chloroethyl N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]carbamate
CID 108566503
1-(2,2-dimethylpropyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820103
N-[1-(2-ethylbutanoyl)piperidin-4-yl]ethanesulfonamide
CID 110820083
2-chloroethyl N-[1-(3-phenylpropanoyl)piperidin-4-yl]carbamate
CID 108566100
4-(aminomethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]benzamide
CID 119289463

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate (CID 108566162) is 2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate is CCC(CC)C(=O)N1CCC(NC(=O)OCCCl)CC1.
What is the InChIKey of 2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate?
The InChIKey is XTGCDKRPIVHPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN2O3/c1-3-11(4-2)13(18)17-8-5-12(6-9-17)16-14(19)20-10-7-15/h11-12H,3-10H2,1-2H3,(H,16,19).
What are the key properties of 2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate?
2-chloroethyl N-[1-(2-ethylbutanoyl)piperidin-4-yl]carbamate has a molecular weight of 304.82 g/mol, XLogP of 2.38, 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-(2-ethylbutanoyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 108566162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).