methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride

C12H23ClN2O3 — CID 119684755

IUPACmethyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride
SMILESCOC(=O)CCCNC(=O)C1CCCC(N)C1.Cl
InChIInChI=1S/C12H22N2O3.ClH/c1-17-11(15)6-3-7-14-12(16)9-4-2-5-10(13)8-9;/h9-10H,2-8,13H2,1H3,(H,14,16);1H
InChIKeyBIOUIEZKFSAEMR-UHFFFAOYSA-N
MW278.78 g/mol
LogP1.00
Rot. Bonds5

About methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride

methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride (PubChem CID 119684755) has the molecular formula C12H23ClN2O3 and a molecular weight of 278.78 g/mol. Its IUPAC name is methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride
PubChem CID119684755
Molecular FormulaC12H23ClN2O3
Molecular Weight278.78 g/mol
Exact Mass278.14
IUPAC Namemethyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride
SMILESCOC(=O)CCCNC(=O)C1CCCC(N)C1.Cl
InChIInChI=1S/C12H22N2O3.ClH/c1-17-11(15)6-3-7-14-12(16)9-4-2-5-10(13)8-9;/h9-10H,2-8,13H2,1H3,(H,14,16);1H
InChIKeyBIOUIEZKFSAEMR-UHFFFAOYSA-N
XLogP1.00
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-N-[3-(2-methoxyethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119693905
3-amino-N-butylcyclohexane-1-carboxamide
CID 62778073
N-(3-acetamidopropyl)-3-aminocyclohexane-1-carboxamide
CID 119725928
3-amino-N-pentylcyclohexane-1-carboxamide
CID 62775416
3-amino-N-(3-methylsulfanylpropyl)cyclohexane-1-carboxamide;hydrochloride
CID 119706929
3-amino-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119687746
3-amino-N-(4-aminobutyl)cyclohexane-1-carboxamide
CID 63046447
3-amino-N-(4-ethoxybutyl)cyclohexane-1-carboxamide
CID 119722404
7-[(3-aminocyclohexanecarbonyl)amino]heptanoic acid
CID 63047132
3-amino-N-[3-(dipropylamino)propyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119861213
cis-(1R,3S)-3-amino-N-[[1-(methoxymethyl)cyclopentyl]methyl]cyclohexane-1-carboxamide;hydrochloride
CID 154909398
3-amino-N-[4-(diethylamino)butyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119852537

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride?
The IUPAC name of methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride (CID 119684755) is methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride is COC(=O)CCCNC(=O)C1CCCC(N)C1.Cl.
What is the InChIKey of methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride?
The InChIKey is BIOUIEZKFSAEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3.ClH/c1-17-11(15)6-3-7-14-12(16)9-4-2-5-10(13)8-9;/h9-10H,2-8,13H2,1H3,(H,14,16);1H.
What are the key properties of methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride?
methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride has a molecular weight of 278.78 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-aminocyclohexanecarbonyl)amino]butanoate;hydrochloride is sourced from PubChem (CID 119684755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).