1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine

C20H34N4O — CID 111589868

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C20H34N4O/c1-17-8-9-18(16-19(17)25-3)10-12-23-20(21-2)22-11-4-5-13-24-14-6-7-15-24/h8-9,16H,4-7,10-15H2,1-3H3,(H2,21,22,23)
InChIKeyTYNJVZGMLWHCQW-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.59
Rot. Bonds9

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine (PubChem CID 111589868) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
PubChem CID111589868
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C20H34N4O/c1-17-8-9-18(16-19(17)25-3)10-12-23-20(21-2)22-11-4-5-13-24-14-6-7-15-24/h8-9,16H,4-7,10-15H2,1-3H3,(H2,21,22,23)
InChIKeyTYNJVZGMLWHCQW-UHFFFAOYSA-N
XLogP2.59
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.59
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'}

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Related Compounds

1-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589678
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111213956
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111213439
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111588797
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(5-piperidin-1-ylpentyl)guanidine;hydroiodide
CID 111782314
methyl 7-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111589267
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111229104
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111588890
1-[4-(diethylamino)butyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589021
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111574911

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine (CID 111589868) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine is C/N=C(\NCCCCN1CCCC1)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
The InChIKey is TYNJVZGMLWHCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-17-8-9-18(16-19(17)25-3)10-12-23-20(21-2)22-11-4-5-13-24-14-6-7-15-24/h8-9,16H,4-7,10-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine is sourced from PubChem (CID 111589868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).