1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine

C20H34N4O2 — CID 111836087

IUPAC1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCN(C)C1CCCC1
InChIInChI=1S/C20H34N4O2/c1-5-21-20(22-12-13-24(2)17-8-6-7-9-17)23-15-16-10-11-18(25-3)19(14-16)26-4/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyIIXDHDFHEMHCLH-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.63
Rot. Bonds9

About 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine

1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine (PubChem CID 111836087) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
PubChem CID111836087
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCN(C)C1CCCC1
InChIInChI=1S/C20H34N4O2/c1-5-21-20(22-12-13-24(2)17-8-6-7-9-17)23-15-16-10-11-18(25-3)19(14-16)26-4/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H2,21,22,23)
InChIKeyIIXDHDFHEMHCLH-UHFFFAOYSA-N
XLogP2.63
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine
CID 111202070
2-[(3,4-dimethoxyphenyl)methyl]-1-[7-(dimethylamino)heptyl]-3-ethylguanidine
CID 111202848
2-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110942228
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214091
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 111200648
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110941007
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine
CID 111567711
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-ethylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111567710
2-[[N'-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365596
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692819
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111201727
1-[2-[di(propan-2-yl)amino]ethyl]-2-[(3-ethoxy-4-methoxyphenyl)methyl]-3-ethylguanidine
CID 111783252

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The IUPAC name of 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine (CID 111836087) is 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine.
What is the SMILES notation for 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The canonical SMILES for 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCCN(C)C1CCCC1.
What is the InChIKey of 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
The InChIKey is IIXDHDFHEMHCLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-5-21-20(22-12-13-24(2)17-8-6-7-9-17)23-15-16-10-11-18(25-3)19(14-16)26-4/h10-11,14,17H,5-9,12-13,15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine?
1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine has a molecular weight of 362.52 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopentyl(methyl)amino]ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine is sourced from PubChem (CID 111836087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).