1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea

C17H33N3O — CID 95572797

IUPAC1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESC[C@@H]1CCC[C@H](CNC(=O)N(C)CC2CCN(C)CC2)C1
InChIInChI=1S/C17H33N3O/c1-14-5-4-6-16(11-14)12-18-17(21)20(3)13-15-7-9-19(2)10-8-15/h14-16H,4-13H2,1-3H3,(H,18,21)/t14-,16+/m1/s1
InChIKeyIJAAWNWLOOADRG-ZBFHGGJFSA-N
MW295.47 g/mol
LogP2.80
Rot. Bonds4

About 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea

1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 95572797) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID95572797
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESC[C@@H]1CCC[C@H](CNC(=O)N(C)CC2CCN(C)CC2)C1
InChIInChI=1S/C17H33N3O/c1-14-5-4-6-16(11-14)12-18-17(21)20(3)13-15-7-9-19(2)10-8-15/h14-16H,4-13H2,1-3H3,(H,18,21)/t14-,16+/m1/s1
InChIKeyIJAAWNWLOOADRG-ZBFHGGJFSA-N
XLogP2.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea (CID 95572797) is 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea is C[C@@H]1CCC[C@H](CNC(=O)N(C)CC2CCN(C)CC2)C1.
What is the InChIKey of 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is IJAAWNWLOOADRG-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H33N3O/c1-14-5-4-6-16(11-14)12-18-17(21)20(3)13-15-7-9-19(2)10-8-15/h14-16H,4-13H2,1-3H3,(H,18,21)/t14-,16+/m1/s1.
What are the key properties of 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 295.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[(1S,3R)-3-methylcyclohexyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 95572797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).