methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride

C17H25ClN2O3 — CID 119701390

IUPACmethyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCNC(=O)C2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-17(21)13-7-5-12(6-8-13)9-10-19-16(20)14-3-2-4-15(18)11-14;/h5-8,14-15H,2-4,9-11,18H2,1H3,(H,19,20);1H
InChIKeyGUYMTFKPHXMGGJ-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.07
Rot. Bonds5

About methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride

methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride (PubChem CID 119701390) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride
PubChem CID119701390
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Namemethyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(CCNC(=O)C2CCCC(N)C2)cc1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-22-17(21)13-7-5-12(6-8-13)9-10-19-16(20)14-3-2-4-15(18)11-14;/h5-8,14-15H,2-4,9-11,18H2,1H3,(H,19,20);1H
InChIKeyGUYMTFKPHXMGGJ-UHFFFAOYSA-N
XLogP2.07
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[2-(4-methoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119673157
methyl 4-[2-[(9-aminobicyclo[3.3.1]nonane-3-carbonyl)amino]ethyl]benzoate;hydrochloride
CID 120984703
N-[2-(4-acetamidophenyl)ethyl]-3-aminocyclohexane-1-carboxamide
CID 119755530
3-amino-N-[2-(3-fluoro-4-methoxyphenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119774829
3-amino-N-[2-(4-ethylphenyl)ethyl]cyclopentane-1-carboxamide
CID 119760925
methyl 4-[2-(piperidine-4-carbonylamino)ethyl]benzoate
CID 119277519
3-amino-N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119741718
3-amino-N-[2-(3,5-dichlorophenyl)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119752653
3-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119788200
3-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 119742372
3-amino-N-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119693905
3-amino-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119687746

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride (CID 119701390) is methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride is COC(=O)c1ccc(CCNC(=O)C2CCCC(N)C2)cc1.Cl.
What is the InChIKey of methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride?
The InChIKey is GUYMTFKPHXMGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-22-17(21)13-7-5-12(6-8-13)9-10-19-16(20)14-3-2-4-15(18)11-14;/h5-8,14-15H,2-4,9-11,18H2,1H3,(H,19,20);1H.
What are the key properties of methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride?
methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-aminocyclohexanecarbonyl)amino]ethyl]benzoate;hydrochloride is sourced from PubChem (CID 119701390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).