ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride

C17H25ClN2O3 — CID 119297435

IUPACethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC(NC(=O)c2ccc(CN)cc2)CC1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-2-22-17(21)14-7-9-15(10-8-14)19-16(20)13-5-3-12(11-18)4-6-13;/h3-6,14-15H,2,7-11,18H2,1H3,(H,19,20);1H
InChIKeyJWVJXDQDHGFNOD-UHFFFAOYSA-N
MW340.85 g/mol
LogP2.42
Rot. Bonds5

About ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride

ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 119297435) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
PubChem CID119297435
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Nameethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCC(NC(=O)c2ccc(CN)cc2)CC1.Cl
InChIInChI=1S/C17H24N2O3.ClH/c1-2-22-17(21)14-7-9-15(10-8-14)19-16(20)13-5-3-12(11-18)4-6-13;/h3-6,14-15H,2,7-11,18H2,1H3,(H,19,20);1H
InChIKeyJWVJXDQDHGFNOD-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 119738178
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4-(aminomethyl)-N-(3,4-dimethylcyclohexyl)benzamide
CID 64740085
ethyl 4-[(2-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 60932818
4-(aminomethyl)-N-(3-methylsulfanylcyclopentyl)benzamide
CID 103797799
4-(aminomethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]benzamide
CID 119289463
ethyl 4-[(2-chloroacetyl)amino]cyclohexane-1-carboxylate
CID 60933173
ethyl 4-[(2-chlorofuran-3-carbonyl)amino]cyclohexane-1-carboxylate
CID 106685563
ethyl 4-[(3-amino-2-phenylpropanoyl)amino]cyclohexane-1-carboxylate;hydrochloride
CID 119738179
methyl 4-[(4-bromobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617198
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
methyl 4-[(4-iodobenzoyl)amino]cyclohexane-1-carboxylate
CID 115617185

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride (CID 119297435) is ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride is CCOC(=O)C1CCC(NC(=O)c2ccc(CN)cc2)CC1.Cl.
What is the InChIKey of ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is JWVJXDQDHGFNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.ClH/c1-2-22-17(21)14-7-9-15(10-8-14)19-16(20)13-5-3-12(11-18)4-6-13;/h3-6,14-15H,2,7-11,18H2,1H3,(H,19,20);1H.
What are the key properties of ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride?
ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 340.85 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 119297435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).