methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride

C10H20ClN3O2 — CID 175944864

IUPACmethyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(CN=C(N)N)CC1.Cl
InChIInChI=1S/C10H19N3O2.ClH/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12;/h7-8H,2-6H2,1H3,(H4,11,12,13);1H
InChIKeyXFQCEHLHFPQALZ-UHFFFAOYSA-N
MW249.74 g/mol
LogP0.66
Rot. Bonds3

About methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride

methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 175944864) has the molecular formula C10H20ClN3O2 and a molecular weight of 249.74 g/mol. Its IUPAC name is methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID175944864
Molecular FormulaC10H20ClN3O2
Molecular Weight249.74 g/mol
Exact Mass249.12
IUPAC Namemethyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCOC(=O)C1CCC(CN=C(N)N)CC1.Cl
InChIInChI=1S/C10H19N3O2.ClH/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12;/h7-8H,2-6H2,1H3,(H4,11,12,13);1H
InChIKeyXFQCEHLHFPQALZ-UHFFFAOYSA-N
XLogP0.66
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;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

methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 20682493
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 12796374
methyl 4-(nitrosomethyl)cyclohexane-1-carboxylate
CID 123916725
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid
CID 3726379
methyl 4-ethylcyclohexane-1-carboxylate;hydrochloride
CID 163685796
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 18327536
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 13080149
(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 67635943
methyl 4-(bromomethyl)cyclohexane-1-carboxylate
CID 19688454
(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 13079937
methyl 4-(aminomethyl)cyclohexane-1-carboxylate;methyl 4-(ethylaminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 158090259
methyl 4-oxamoylcyclohexane-1-carboxylate
CID 173390857

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride (CID 175944864) is methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride is COC(=O)C1CCC(CN=C(N)N)CC1.Cl.
What is the InChIKey of methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is XFQCEHLHFPQALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2.ClH/c1-15-9(14)8-4-2-7(3-5-8)6-13-10(11)12;/h7-8H,2-6H2,1H3,(H4,11,12,13);1H.
What are the key properties of methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 249.74 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 175944864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).