(1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide

C17H22N2O3 — CID 94811299

IUPAC(1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
SMILESCCOc1ccc(NC(=O)CNC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C17H22N2O3/c1-2-22-15-10-8-14(9-11-15)19-16(20)12-18-17(21)13-6-4-3-5-7-13/h3-4,8-11,13H,2,5-7,12H2,1H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyDNIGIQIRSAUHQL-CYBMUJFWSA-N
MW302.37 g/mol
LogP2.50
Rot. Bonds6

About (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 94811299) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
PubChem CID94811299
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name(1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide
SMILESCCOc1ccc(NC(=O)CNC(=O)[C@@H]2CC=CCC2)cc1
InChIInChI=1S/C17H22N2O3/c1-2-22-15-10-8-14(9-11-15)19-16(20)12-18-17(21)13-6-4-3-5-7-13/h3-4,8-11,13H,2,5-7,12H2,1H3,(H,18,21)(H,19,20)/t13-/m1/s1
InChIKeyDNIGIQIRSAUHQL-CYBMUJFWSA-N
XLogP2.50
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopentylamino)-N-(4-ethoxyphenyl)acetamide
CID 47107212
N-[2-(4-ethoxyanilino)-2-oxoethyl]piperidine-2-carboxamide
CID 119305288
2-(cyclopropylamino)-N-(4-ethoxyphenyl)acetamide;hydrochloride
CID 18778020
(1R,4Z,8R)-N-(4-ethoxyphenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5424959
N-[4-(cyclohex-3-ene-1-carbonylamino)phenyl]cyclohex-3-ene-1-carboxamide
CID 171577227
[2-[2-(4-ethoxyphenoxy)ethylamino]-2-oxoethyl] (1R)-cyclohex-3-ene-1-carboxylate
CID 8566911
(1R)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 27742839
N-(4-acetamidophenyl)cyclohex-3-ene-1-carboxamide
CID 17394995
N-[2-(4-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 46410880
[2-(4-ethoxyanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 7717429
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide (CID 94811299) is (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide is CCOc1ccc(NC(=O)CNC(=O)[C@@H]2CC=CCC2)cc1.
What is the InChIKey of (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is DNIGIQIRSAUHQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-2-22-15-10-8-14(9-11-15)19-16(20)12-18-17(21)13-6-4-3-5-7-13/h3-4,8-11,13H,2,5-7,12H2,1H3,(H,18,21)(H,19,20)/t13-/m1/s1.
What are the key properties of (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 302.37 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(4-ethoxyanilino)-2-oxoethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 94811299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).