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

C17H31N5O — CID 96995571

IUPAC1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea
SMILESC[C@H]1CC(C)(C)CC[C@@H]1NC(=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)/t12-,14-/m0/s1
InChIKeyVBXFIWWNCHTUJH-JSGCOSHPSA-N
MW321.47 g/mol
LogP2.50
Rot. Bonds4

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

1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea (PubChem CID 96995571) 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-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea
PubChem CID96995571
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea
SMILESC[C@H]1CC(C)(C)CC[C@@H]1NC(=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)/t12-,14-/m0/s1
InChIKeyVBXFIWWNCHTUJH-JSGCOSHPSA-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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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea?
The IUPAC name of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea (CID 96995571) is 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea?
The canonical SMILES for 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea is C[C@H]1CC(C)(C)CC[C@@H]1NC(=O)NCc1cnc(N(C)C)n1C.
What is the InChIKey of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea?
The InChIKey is VBXFIWWNCHTUJH-JSGCOSHPSA-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)/t12-,14-/m0/s1.
What are the key properties of 1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea?
1-[[2-(dimethylamino)-3-methylimidazol-4-yl]methyl]-3-[(1S,2S)-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-[(1S,2S)-2,4,4-trimethylcyclohexyl]urea is sourced from PubChem (CID 96995571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).