ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride

C18H27ClN2O3 — CID 119738179

IUPACethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC(NC(=O)C(CN)c2ccccc2)CC1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-2-23-18(22)14-8-10-15(11-9-14)20-17(21)16(12-19)13-6-4-3-5-7-13;/h3-7,14-16H,2,8-12,19H2,1H3,(H,20,21);1H
InChIKeyLPHIDYVRMADUQR-UHFFFAOYSA-N
MW354.88 g/mol
LogP2.39
Rot. Bonds6

About ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride

ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 119738179) has the molecular formula C18H27ClN2O3 and a molecular weight of 354.88 g/mol. Its IUPAC name is ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID119738179
Molecular FormulaC18H27ClN2O3
Molecular Weight354.88 g/mol
Exact Mass354.17
IUPAC Nameethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC(NC(=O)C(CN)c2ccccc2)CC1.Cl
InChIInChI=1S/C18H26N2O3.ClH/c1-2-23-18(22)14-8-10-15(11-9-14)20-17(21)16(12-19)13-6-4-3-5-7-13;/h3-7,14-16H,2,8-12,19H2,1H3,(H,20,21);1H
InChIKeyLPHIDYVRMADUQR-UHFFFAOYSA-N
XLogP2.39
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119738180
4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxamide;hydrochloride
CID 119776410
ethyl 1-[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl]piperidine-4-carboxylate
CID 9046776
ethyl 4-[(2-amino-3-phenylpropanoyl)amino]cyclohexane-1-carboxylate
CID 119297434
3-amino-N-(1-methylpiperidin-4-yl)-2-phenylpropanamide
CID 62877300
ethyl 4-[[2-(aminomethyl)-3-methylbutanoyl]amino]cyclohexane-1-carboxylate
CID 65229579
3-amino-N-(3-methylcyclobutyl)-2-phenylpropanamide
CID 113266937
ethyl 4-(2-methylpropanoylamino)cyclohexane-1-carboxylate
CID 62401052
N-(4-aminocyclohexyl)-2-phenylbutanamide
CID 43653055
3-amino-N-(1-methylsulfonylpiperidin-4-yl)-2-phenylpropanamide
CID 119699916
N-[2-[(3-amino-2-phenylpropanoyl)amino]ethyl]cyclopropanecarboxamide
CID 115738013
3-amino-N-(1,1-dioxothiolan-3-yl)-2-phenylpropanamide;hydrochloride
CID 119670194

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride (CID 119738179) is ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)C1CCC(NC(=O)C(CN)c2ccccc2)CC1.Cl.
What is the InChIKey of ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is LPHIDYVRMADUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3.ClH/c1-2-23-18(22)14-8-10-15(11-9-14)20-17(21)16(12-19)13-6-4-3-5-7-13;/h3-7,14-16H,2,8-12,19H2,1H3,(H,20,21);1H.
What are the key properties of ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride?
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 354.88 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 119738179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).