2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate

C18H25ClN2O4 — CID 108565062

IUPAC2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate
SMILESCc1cccc(OCC(=O)N2CCC(NC(=O)OCCCl)CC2)c1C
InChIInChI=1S/C18H25ClN2O4/c1-13-4-3-5-16(14(13)2)25-12-17(22)21-9-6-15(7-10-21)20-18(23)24-11-8-19/h3-5,15H,6-12H2,1-2H3,(H,20,23)
InChIKeyBNHLOGSBMSRGKJ-UHFFFAOYSA-N
MW368.86 g/mol
LogP2.64
Rot. Bonds6

About 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate

2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate (PubChem CID 108565062) has the molecular formula C18H25ClN2O4 and a molecular weight of 368.86 g/mol. Its IUPAC name is 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Name2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate
PubChem CID108565062
Molecular FormulaC18H25ClN2O4
Molecular Weight368.86 g/mol
Exact Mass368.15
IUPAC Name2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate
SMILESCc1cccc(OCC(=O)N2CCC(NC(=O)OCCCl)CC2)c1C
InChIInChI=1S/C18H25ClN2O4/c1-13-4-3-5-16(14(13)2)25-12-17(22)21-9-6-15(7-10-21)20-18(23)24-11-8-19/h3-5,15H,6-12H2,1-2H3,(H,20,23)
InChIKeyBNHLOGSBMSRGKJ-UHFFFAOYSA-N
XLogP2.64
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.86
LogP ≤ 52.64
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-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565064
4-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108550145
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557840
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-2-methoxybenzamide
CID 108549210
2,5-dichloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108554594
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551499
2-chloroethyl N-[1-(2,6-dimethoxybenzoyl)piperidin-4-yl]carbamate
CID 108563826
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960
N-(1-butanoylpiperidin-4-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 108560809
1-[2-(2,3-dimethylphenoxy)acetyl]-4-(dimethylsulfamoylamino)piperidine
CID 108565042
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate?
The IUPAC name of 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate (CID 108565062) is 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate.
What is the SMILES notation for 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate?
The canonical SMILES for 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate is Cc1cccc(OCC(=O)N2CCC(NC(=O)OCCCl)CC2)c1C.
What is the InChIKey of 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate?
The InChIKey is BNHLOGSBMSRGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O4/c1-13-4-3-5-16(14(13)2)25-12-17(22)21-9-6-15(7-10-21)20-18(23)24-11-8-19/h3-5,15H,6-12H2,1-2H3,(H,20,23).
What are the key properties of 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate?
2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate has a molecular weight of 368.86 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 108565062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).