ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride

C18H26ClFN2O3 — CID 119755345

IUPACethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)C1CCCC(N)C1)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H25FN2O3.ClH/c1-2-24-17(22)11-16(12-6-8-14(19)9-7-12)21-18(23)13-4-3-5-15(20)10-13;/h6-9,13,15-16H,2-5,10-11,20H2,1H3,(H,21,23);1H
InChIKeyICNNMRVTLQKYEQ-UHFFFAOYSA-N
MW372.87 g/mol
LogP2.88
Rot. Bonds6

About ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride

ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride (PubChem CID 119755345) has the molecular formula C18H26ClFN2O3 and a molecular weight of 372.87 g/mol. Its IUPAC name is ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
PubChem CID119755345
Molecular FormulaC18H26ClFN2O3
Molecular Weight372.87 g/mol
Exact Mass372.16
IUPAC Nameethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(NC(=O)C1CCCC(N)C1)c1ccc(F)cc1.Cl
InChIInChI=1S/C18H25FN2O3.ClH/c1-2-24-17(22)11-16(12-6-8-14(19)9-7-12)21-18(23)13-4-3-5-15(20)10-13;/h6-9,13,15-16H,2-5,10-11,20H2,1H3,(H,21,23);1H
InChIKeyICNNMRVTLQKYEQ-UHFFFAOYSA-N
XLogP2.88
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 81349509
ethyl 3-(1,4-dithiane-2-carbonylamino)-3-(4-fluorophenyl)propanoate
CID 102555402
3-amino-N-(1-pyridin-4-ylpropyl)cyclohexane-1-carboxamide;dihydrochloride
CID 119884887
3-(cyclooctanecarbonylamino)-3-(4-fluorophenyl)propanoic acid
CID 120513053
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763
ethyl (3R)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473012
ethyl (3S)-3-(4-fluorophenyl)-3-(hydroxyamino)propanoate
CID 125473011
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
3-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclopentane-1-carboxamide
CID 81350102
ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate;hydrochloride
CID 119755361
3-amino-N-[cyclobutyl-(4-fluorophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119775064
3-amino-N-[2-(dimethylamino)-1-phenylethyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119836139

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride (CID 119755345) is ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride is CCOC(=O)CC(NC(=O)C1CCCC(N)C1)c1ccc(F)cc1.Cl.
What is the InChIKey of ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride?
The InChIKey is ICNNMRVTLQKYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3.ClH/c1-2-24-17(22)11-16(12-6-8-14(19)9-7-12)21-18(23)13-4-3-5-15(20)10-13;/h6-9,13,15-16H,2-5,10-11,20H2,1H3,(H,21,23);1H.
What are the key properties of ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride?
ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride has a molecular weight of 372.87 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 119755345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).