1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C13H27N5 — CID 104884149

IUPAC1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCN1CCC(C/N=C(\NN)NC2CCCCC2)C1
InChIInChI=1S/C13H27N5/c1-18-8-7-11(10-18)9-15-13(17-14)16-12-5-3-2-4-6-12/h11-12H,2-10,14H2,1H3,(H2,15,16,17)
InChIKeyXQAYKNFLBLBWOT-UHFFFAOYSA-N
MW253.39 g/mol
LogP0.68
Rot. Bonds3

About 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine

1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 104884149) has the molecular formula C13H27N5 and a molecular weight of 253.39 g/mol. Its IUPAC name is 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID104884149
Molecular FormulaC13H27N5
Molecular Weight253.39 g/mol
Exact Mass253.23
IUPAC Name1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCN1CCC(C/N=C(\NN)NC2CCCCC2)C1
InChIInChI=1S/C13H27N5/c1-18-8-7-11(10-18)9-15-13(17-14)16-12-5-3-2-4-6-12/h11-12H,2-10,14H2,1H3,(H2,15,16,17)
InChIKeyXQAYKNFLBLBWOT-UHFFFAOYSA-N
XLogP0.68
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 104884149) is 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine is CN1CCC(C/N=C(\NN)NC2CCCCC2)C1.
What is the InChIKey of 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is XQAYKNFLBLBWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N5/c1-18-8-7-11(10-18)9-15-13(17-14)16-12-5-3-2-4-6-12/h11-12H,2-10,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 253.39 g/mol, XLogP of 0.68, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclohexyl-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 104884149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).