1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

C16H29N5O2 — CID 167936917

IUPAC1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCOC1(CNC(=O)NC(C)Cn2cncn2)CCC(C)(C)CC1
InChIInChI=1S/C16H29N5O2/c1-13(9-21-12-17-11-19-21)20-14(22)18-10-16(23-4)7-5-15(2,3)6-8-16/h11-13H,5-10H2,1-4H3,(H2,18,20,22)
InChIKeyYIKXANMERXYFKR-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.95
Rot. Bonds6

About 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea

1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (PubChem CID 167936917) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
PubChem CID167936917
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea
SMILESCOC1(CNC(=O)NC(C)Cn2cncn2)CCC(C)(C)CC1
InChIInChI=1S/C16H29N5O2/c1-13(9-21-12-17-11-19-21)20-14(22)18-10-16(23-4)7-5-15(2,3)6-8-16/h11-13H,5-10H2,1-4H3,(H2,18,20,22)
InChIKeyYIKXANMERXYFKR-UHFFFAOYSA-N
XLogP1.95
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The IUPAC name of 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea (CID 167936917) is 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea.
What is the SMILES notation for 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The canonical SMILES for 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is COC1(CNC(=O)NC(C)Cn2cncn2)CCC(C)(C)CC1.
What is the InChIKey of 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
The InChIKey is YIKXANMERXYFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-13(9-21-12-17-11-19-21)20-14(22)18-10-16(23-4)7-5-15(2,3)6-8-16/h11-13H,5-10H2,1-4H3,(H2,18,20,22).
What are the key properties of 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea?
1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea has a molecular weight of 323.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methoxy-4,4-dimethylcyclohexyl)methyl]-3-[1-(1,2,4-triazol-1-yl)propan-2-yl]urea is sourced from PubChem (CID 167936917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).