1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea

C17H31N5O — CID 102559288

IUPAC1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea
SMILESCC1CC(C)(C)CCC1NC(=O)NCc1cnc(N(C)C)n1C
InChIInChI=1S/C17H31N5O/c1-12-9-17(2,3)8-7-14(12)20-15(23)18-10-13-11-19-16(21(4)5)22(13)6/h11-12,14H,7-10H2,1-6H3,(H2,18,20,23)
InChIKeyVBXFIWWNCHTUJH-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.50
Rot. Bonds4

About 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea

1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea (PubChem CID 102559288) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea
PubChem CID102559288
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea
SMILESCC1CC(C)(C)CCC1NC(=O)NCc1cnc(N(C)C)n1C
InChIInChI=1S/C17H31N5O/c1-12-9-17(2,3)8-7-14(12)20-15(23)18-10-13-11-19-16(21(4)5)22(13)6/h11-12,14H,7-10H2,1-6H3,(H2,18,20,23)
InChIKeyVBXFIWWNCHTUJH-UHFFFAOYSA-N
XLogP2.50
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R,3R,5S)-2,6,6-trimethyl-N-[(3-methylimidazol-4-yl)methyl]bicyclo[3.1.1]heptan-3-amine
CID 127041950
N-Ethyl-3-{[5-methyl-1-(propan-2-YL)-1H-imidazol-2-YL]methyl}piperidine-1-carboxamide
CID 110203836
1-[(2R)-1-(cyclohexylmethyl)pyrrolidin-2-yl]-N-[(3-methylimidazol-4-yl)methyl]methanamine
CID 124554059
(1R,2S)-N-[(1-methylimidazol-4-yl)methyl]-2-(2-oxopyrrolidin-1-yl)cyclohexane-1-carboxamide
CID 136587695
1-(5-Fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 178064411
1-(1-Fluoro-2-adamantyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 178064418
1-(5,6,7,8-Tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-3-[2-(trifluoromethyl)cyclohexyl]urea
CID 53587985
N-[(3-methylimidazol-4-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 63001464
N-[(3-methylimidazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 63001785
N,N,1-trimethyl-5-[[[4-(trifluoromethyl)cyclohexyl]amino]methyl]imidazol-2-amine
CID 64010574
N,N,1-trimethyl-5-[[[2-(trifluoromethyl)cyclohexyl]amino]methyl]imidazol-2-amine
CID 64010575
N-[(3-propan-2-ylimidazol-4-yl)methyl]-4-(trifluoromethyl)cyclohexan-1-amine
CID 66129714

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The IUPAC name of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea (CID 102559288) is 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The canonical SMILES for 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea is CC1CC(C)(C)CCC1NC(=O)NCc1cnc(N(C)C)n1C.
What is the InChIKey of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea?
The InChIKey is VBXFIWWNCHTUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-12-9-17(2,3)8-7-14(12)20-15(23)18-10-13-11-19-16(21(4)5)22(13)6/h11-12,14H,7-10H2,1-6H3,(H2,18,20,23).
What are the key properties of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea?
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea has a molecular weight of 321.47 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-(2,4,4-trimethylcyclohexyl)urea is sourced from PubChem (CID 102559288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).