1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine

C17H32N6O — CID 119160072

IUPAC1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine
SMILESC/N=C(\NCc1cnc(N(C)C)n1C)NC1CC(C)(OC)C1(C)C
InChIInChI=1S/C17H32N6O/c1-16(2)13(9-17(16,3)24-8)21-14(18-4)19-10-12-11-20-15(22(5)6)23(12)7/h11,13H,9-10H2,1-8H3,(H2,18,19,21)
InChIKeyNLEYIDJZTNEMOX-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.35
Rot. Bonds5

About 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine

1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine (PubChem CID 119160072) has the molecular formula C17H32N6O and a molecular weight of 336.48 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine
PubChem CID119160072
Molecular FormulaC17H32N6O
Molecular Weight336.48 g/mol
Exact Mass336.26
IUPAC Name1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine
SMILESC/N=C(\NCc1cnc(N(C)C)n1C)NC1CC(C)(OC)C1(C)C
InChIInChI=1S/C17H32N6O/c1-16(2)13(9-17(16,3)24-8)21-14(18-4)19-10-12-11-20-15(22(5)6)23(12)7/h11,13H,9-10H2,1-8H3,(H2,18,19,21)
InChIKeyNLEYIDJZTNEMOX-UHFFFAOYSA-N
XLogP1.35
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.35
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-cyclopropyl-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine
CID 119138379
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(4,4-dimethylcyclohexyl)-2-methylguanidine
CID 119159865
1-cyclohexyl-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 119145973
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methyl-3-(6-oxopiperidin-3-yl)guanidine
CID 119159768
1-(1-cyclopropylpyrrolidin-3-yl)-3-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methylguanidine
CID 119159760
1-(furan-3-ylmethyl)-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine
CID 119162948
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111756925
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-2-methyl-3-(1-phenylpiperidin-3-yl)guanidine;hydroiodide
CID 119159858
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea
CID 96995571
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea
CID 102559288
1-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111756813
5-[(methoxyamino)methyl]-N,N,1-trimethylimidazol-2-amine
CID 82706507

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine?
The IUPAC name of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine (CID 119160072) is 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine?
The canonical SMILES for 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine is C/N=C(\NCc1cnc(N(C)C)n1C)NC1CC(C)(OC)C1(C)C.
What is the InChIKey of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine?
The InChIKey is NLEYIDJZTNEMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N6O/c1-16(2)13(9-17(16,3)24-8)21-14(18-4)19-10-12-11-20-15(22(5)6)23(12)7/h11,13H,9-10H2,1-8H3,(H2,18,19,21).
What are the key properties of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine?
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine has a molecular weight of 336.48 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(3-methoxy-2,2,3-trimethylcyclobutyl)-2-methylguanidine is sourced from PubChem (CID 119160072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).