1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine

C19H29N5 — CID 111891075

IUPAC1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C19H29N5/c1-4-16(5-2)12-22-19(20-3)23-13-17-6-8-18(9-7-17)14-24-11-10-21-15-24/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,20,22,23)
InChIKeyHSKNTPNUMOKNJR-UHFFFAOYSA-N
MW327.48 g/mol
LogP3.03
Rot. Bonds8

About 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine

1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine (PubChem CID 111891075) has the molecular formula C19H29N5 and a molecular weight of 327.48 g/mol. Its IUPAC name is 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
PubChem CID111891075
Molecular FormulaC19H29N5
Molecular Weight327.48 g/mol
Exact Mass327.24
IUPAC Name1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
SMILESCCC(CC)CN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1
InChIInChI=1S/C19H29N5/c1-4-16(5-2)12-22-19(20-3)23-13-17-6-8-18(9-7-17)14-24-11-10-21-15-24/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,20,22,23)
InChIKeyHSKNTPNUMOKNJR-UHFFFAOYSA-N
XLogP3.03
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.48
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110916065
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-pentylguanidine
CID 111129345
1-tert-butyl-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965951
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703913
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360417
1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[(2,4-dichlorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111197666
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111846534
1-[(2-ethoxyphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111881073
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111693420
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235126
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111216017

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine (CID 111891075) is 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine is CCC(CC)CN/C(=N\C)NCc1ccc(Cn2ccnc2)cc1.
What is the InChIKey of 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is HSKNTPNUMOKNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5/c1-4-16(5-2)12-22-19(20-3)23-13-17-6-8-18(9-7-17)14-24-11-10-21-15-24/h6-11,15-16H,4-5,12-14H2,1-3H3,(H2,20,22,23).
What are the key properties of 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine?
1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 327.48 g/mol, XLogP of 3.03, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylbutyl)-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111891075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).