2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine

C6H12N6 — CID 176546720

IUPAC2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine
SMILES[H]/N=C(N)/N=C(\N)N(C)CCC#N
InChIInChI=1S/C6H12N6/c1-12(4-2-3-7)6(10)11-5(8)9/h2,4H2,1H3,(H5,8,9,10,11)
InChIKeyVEXJEVRUHQDDSU-UHFFFAOYSA-N
MW168.20 g/mol
LogP-0.96
Rot. Bonds2

About 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine

2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine (PubChem CID 176546720) has the molecular formula C6H12N6 and a molecular weight of 168.20 g/mol. Its IUPAC name is 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine.

Molecular Properties

Compound Name2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine
PubChem CID176546720
Molecular FormulaC6H12N6
Molecular Weight168.20 g/mol
Exact Mass168.11
IUPAC Name2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine
SMILES[H]/N=C(N)/N=C(\N)N(C)CCC#N
InChIInChI=1S/C6H12N6/c1-12(4-2-3-7)6(10)11-5(8)9/h2,4H2,1H3,(H5,8,9,10,11)
InChIKeyVEXJEVRUHQDDSU-UHFFFAOYSA-N
XLogP-0.96
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 5-0.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine 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

2-carbamimidoyl-1-methyl-1-(3,3,3-trifluoropropyl)guanidine
CID 176546898
2-carbamimidoyl-1-methyl-1-tridecylguanidine;hydrochloride
CID 176529990
2-carbamimidoyl-1-(cyclopentylmethyl)-1-methylguanidine
CID 176547026
2-carbamimidoyl-1-methoxy-1-methylguanidine
CID 176522466
2-carbamimidoyl-1,1-dipentylguanidine;hydrochloride
CID 176530565
1-tert-butyl-2-carbamimidoyl-1-propylguanidine
CID 176525603
2-carbamimidoyl-1,1-dimethylguanidine;hexanedioic acid
CID 176517740
2-carbamimidoyl-1,1-dihexylguanidine;hydrochloride
CID 176518115
2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
CID 176516996
2-carbamimidoyl-1,1-bis(trideuteriomethyl)guanidine;hydrochloride
CID 176525164
1-butyl-1-tert-butyl-2-carbamimidoylguanidine
CID 176525602
N-(2-cyanoethyl)-N-methylcarbamoyl chloride
CID 54246845

Frequently Asked Questions

What is the IUPAC name of 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine?
The IUPAC name of 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine (CID 176546720) is 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine.
What is the SMILES notation for 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine?
The canonical SMILES for 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine is [H]/N=C(N)/N=C(\N)N(C)CCC#N.
What is the InChIKey of 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine?
The InChIKey is VEXJEVRUHQDDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6/c1-12(4-2-3-7)6(10)11-5(8)9/h2,4H2,1H3,(H5,8,9,10,11).
What are the key properties of 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine?
2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine has a molecular weight of 168.20 g/mol, XLogP of -0.96, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamimidoyl-1-(2-cyanoethyl)-1-methylguanidine is sourced from PubChem (CID 176546720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).