3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride

C21H34ClN3O3 — CID 119821255

IUPAC3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCCOc1ccc(C(C)NC(=O)CCCNC(=O)C2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-3-27-19-11-9-16(10-12-19)15(2)24-20(25)8-5-13-23-21(26)17-6-4-7-18(22)14-17;/h9-12,15,17-18H,3-8,13-14,22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyMHIYJYHUABSYSV-UHFFFAOYSA-N
MW411.97 g/mol
LogP3.10
Rot. Bonds9

About 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride

3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 119821255) has the molecular formula C21H34ClN3O3 and a molecular weight of 411.97 g/mol. Its IUPAC name is 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID119821255
Molecular FormulaC21H34ClN3O3
Molecular Weight411.97 g/mol
Exact Mass411.23
IUPAC Name3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCCOc1ccc(C(C)NC(=O)CCCNC(=O)C2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C21H33N3O3.ClH/c1-3-27-19-11-9-16(10-12-19)15(2)24-20(25)8-5-13-23-21(26)17-6-4-7-18(22)14-17;/h9-12,15,17-18H,3-8,13-14,22H2,1-2H3,(H,23,26)(H,24,25);1H
InChIKeyMHIYJYHUABSYSV-UHFFFAOYSA-N
XLogP3.10
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.97
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-ethoxyphenyl)ethyl]cyclobutanecarboxamide
CID 2918368
4-[[(2S)-2-aminopropanoyl]amino]-N-[1-(4-ethoxyphenyl)ethyl]butanamide
CID 119345046
3-amino-N-[3-(1-phenylethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119693830
3-amino-N-butylcyclohexane-1-carboxamide
CID 62778073
2-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]benzamide
CID 119946012
3-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 81349509
methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride
CID 119684755
3-amino-N-[1-(4-pyridin-4-ylphenyl)ethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119895790
3-amino-N-[1-(3,4-dipropoxyphenyl)ethyl]cyclohexane-1-carboxamide
CID 119688642
3-amino-N-(4-ethoxybutyl)cyclohexane-1-carboxamide
CID 119722404
3-amino-N-[3-(3-ethoxy-4-methoxyphenyl)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119786390
N-[3-[1-(4-ethoxyphenyl)ethylamino]-3-oxopropyl]adamantane-1-carboxamide
CID 51292727

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride (CID 119821255) is 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride is CCOc1ccc(C(C)NC(=O)CCCNC(=O)C2CCCC(N)C2)cc1.Cl.
What is the InChIKey of 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is MHIYJYHUABSYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3.ClH/c1-3-27-19-11-9-16(10-12-19)15(2)24-20(25)8-5-13-23-21(26)17-6-4-7-18(22)14-17;/h9-12,15,17-18H,3-8,13-14,22H2,1-2H3,(H,23,26)(H,24,25);1H.
What are the key properties of 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride?
3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 411.97 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[1-(4-ethoxyphenyl)ethylamino]-4-oxobutyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 119821255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).