(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate

C21H21ClN2O3 — CID 162438921

IUPAC(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
SMILESCCc1ccc(OC(=O)N2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H21ClN2O3/c1-2-15-3-6-17(7-4-15)27-21(25)24-11-9-18(10-12-24)26-19-8-5-16(14-23)20(22)13-19/h3-8,13,18H,2,9-12H2,1H3
InChIKeySKZJPQUZXVTDGW-UHFFFAOYSA-N
MW384.86 g/mol
LogP4.82
Rot. Bonds4

About (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate

(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate (PubChem CID 162438921) has the molecular formula C21H21ClN2O3 and a molecular weight of 384.86 g/mol. Its IUPAC name is (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
PubChem CID162438921
Molecular FormulaC21H21ClN2O3
Molecular Weight384.86 g/mol
Exact Mass384.12
IUPAC Name(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate
SMILESCCc1ccc(OC(=O)N2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1
InChIInChI=1S/C21H21ClN2O3/c1-2-15-3-6-17(7-4-15)27-21(25)24-11-9-18(10-12-24)26-19-8-5-16(14-23)20(22)13-19/h3-8,13,18H,2,9-12H2,1H3
InChIKeySKZJPQUZXVTDGW-UHFFFAOYSA-N
XLogP4.82
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[1-(3-ethylpyridine-2-carbonyl)piperidin-4-yl]oxybenzonitrile
CID 163931755
(4-methylphenyl) 4-(3-chloro-4-isocyanophenoxy)piperidine-1-carboxylate
CID 170513726
2-chloro-4-[1-[4-(2-methylpropanoyl)phenyl]piperidin-4-yl]oxybenzonitrile
CID 162438843
4-[4-(2-bromoacetyl)cyclohexyl]oxy-2-chlorobenzonitrile
CID 134441275
tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
2-chloro-4-[(4-ethylphenyl)methoxy]benzonitrile
CID 102723978
(5-carbamoyl-3-pyridinyl) 4-(4-chloro-3-ethoxyphenoxy)piperidine-1-carboxylate
CID 135320806
tert-butyl N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-N-methylcarbamate
CID 155321924
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-4-(2-hydroxyethyl)benzamide
CID 169195596
5-[4-(3-chloro-4-cyanophenoxy)piperidine-1-carbonyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 66710305
tert-butyl 4-[4-[4-[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]carbamoyl]phenoxy]piperidin-1-yl]piperidine-1-carboxylate
CID 134413861
2-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68930022

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate?
The IUPAC name of (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate (CID 162438921) is (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate?
The canonical SMILES for (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate is CCc1ccc(OC(=O)N2CCC(Oc3ccc(C#N)c(Cl)c3)CC2)cc1.
What is the InChIKey of (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate?
The InChIKey is SKZJPQUZXVTDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3/c1-2-15-3-6-17(7-4-15)27-21(25)24-11-9-18(10-12-24)26-19-8-5-16(14-23)20(22)13-19/h3-8,13,18H,2,9-12H2,1H3.
What are the key properties of (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate?
(4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate has a molecular weight of 384.86 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 4-(3-chloro-4-cyanophenoxy)piperidine-1-carboxylate is sourced from PubChem (CID 162438921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).