1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine

C16H25N3 — CID 111149436

IUPAC1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCCCN/C(=N\C)NCC1(c2ccccc2)CC1
InChIInChI=1S/C16H25N3/c1-3-4-12-18-15(17-2)19-13-16(10-11-16)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyDLSQSHZRRYBKKT-UHFFFAOYSA-N
MW259.40 g/mol
LogP2.68
Rot. Bonds6

About 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine

1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (PubChem CID 111149436) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
PubChem CID111149436
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
SMILESCCCCN/C(=N\C)NCC1(c2ccccc2)CC1
InChIInChI=1S/C16H25N3/c1-3-4-12-18-15(17-2)19-13-16(10-11-16)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H2,17,18,19)
InChIKeyDLSQSHZRRYBKKT-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)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

Related Compounds

1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine
CID 111638536
1-ethyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855693
1-butyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methylguanidine;hydroiodide
CID 111638535
1-[7-(dimethylamino)heptyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855710
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855930
N-[3-[[N'-methyl-N-[(1-phenylcyclopropyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111856143
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-[2-(diethylamino)ethyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856153
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111856740
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111406142
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111392423

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The IUPAC name of 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine (CID 111149436) is 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine.
What is the SMILES notation for 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The canonical SMILES for 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is CCCCN/C(=N\C)NCC1(c2ccccc2)CC1.
What is the InChIKey of 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
The InChIKey is DLSQSHZRRYBKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-3-4-12-18-15(17-2)19-13-16(10-11-16)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine?
1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine has a molecular weight of 259.40 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine is sourced from PubChem (CID 111149436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).