1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C20H34N4O3 — CID 111377855

IUPAC1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)N(C)C1CC1
InChIInChI=1S/C20H34N4O3/c1-7-21-20(22-12-14(2)24(3)16-8-9-16)23-13-15-10-17(25-4)19(27-6)18(11-15)26-5/h10-11,14,16H,7-9,12-13H2,1-6H3,(H2,21,22,23)
InChIKeyGZFLFBWKEFONJO-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.25
Rot. Bonds10

About 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377855) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377855
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Name1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)N(C)C1CC1
InChIInChI=1S/C20H34N4O3/c1-7-21-20(22-12-14(2)24(3)16-8-9-16)23-13-15-10-17(25-4)19(27-6)18(11-15)26-5/h10-11,14,16H,7-9,12-13H2,1-6H3,(H2,21,22,23)
InChIKeyGZFLFBWKEFONJO-UHFFFAOYSA-N
XLogP2.25
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218193
1-[2-(dimethylamino)-4-methylpentyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377243
1-ethyl-3-[2-(4-methoxyphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111788699
1-ethyl-3-(2-phenylpropyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111343239
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
CID 111854394
1-ethyl-3-[2-(3-methylpiperidin-1-yl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377448
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376005
1-[2-(dimethylamino)-3-phenylpropyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377404
1-ethyl-3-[2-(2-methylphenoxy)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111503541
1-ethyl-3-(4-methyl-2-pyrrolidin-1-ylpentyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377131
N-cyclopropyl-2-[[N-ethyl-N'-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]acetamide
CID 111378001
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376996

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377855) is 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(C)N(C)C1CC1.
What is the InChIKey of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is GZFLFBWKEFONJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-7-21-20(22-12-14(2)24(3)16-8-9-16)23-13-15-10-17(25-4)19(27-6)18(11-15)26-5/h10-11,14,16H,7-9,12-13H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 378.52 g/mol, XLogP of 2.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(methyl)amino]propyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).