2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

C18H30N4O — CID 111005043

IUPAC2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCCOc1ccccc1
InChIInChI=1S/C18H30N4O/c1-19-18(20-11-5-6-13-22-14-7-8-15-22)21-12-16-23-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-16H2,1H3,(H2,19,20,21)
InChIKeyJDCFIDQXJYSXOJ-UHFFFAOYSA-N
MW318.46 g/mol
LogP2.11
Rot. Bonds9

About 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine

2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111005043) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111005043
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCCOc1ccccc1
InChIInChI=1S/C18H30N4O/c1-19-18(20-11-5-6-13-22-14-7-8-15-22)21-12-16-23-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-16H2,1H3,(H2,19,20,21)
InChIKeyJDCFIDQXJYSXOJ-UHFFFAOYSA-N
XLogP2.11
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)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-[3-(azepan-1-yl)propyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005928
2-methyl-1-[4-(4-methylpiperidin-1-yl)butyl]-3-(2-phenoxyethyl)guanidine
CID 111005041
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111005067
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111415483
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111277341
1-(2-methoxyethyl)-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110939988
2-methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004886
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111410303
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111403820
N-[5-(azepan-1-yl)pentyl]-4-phenoxybutanamide
CID 110443436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111005043) is 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is C/N=C(\NCCCCN1CCCC1)NCCOc1ccccc1.
What is the InChIKey of 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is JDCFIDQXJYSXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-19-18(20-11-5-6-13-22-14-7-8-15-22)21-12-16-23-17-9-3-2-4-10-17/h2-4,9-10H,5-8,11-16H2,1H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine?
2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 318.46 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenoxyethyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111005043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).