1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

C36H54N6O2 — CID 44533118

IUPAC1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCC1(C)CC(NC(=O)NC2CCN(Cc3ccccc3)CC2)CC(C)(CNC(=O)NC2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C36H54N6O2/c1-35(2)22-32(40-34(44)39-31-16-20-42(21-17-31)25-29-12-8-5-9-13-29)23-36(3,26-35)27-37-33(43)38-30-14-18-41(19-15-30)24-28-10-6-4-7-11-28/h4-13,30-32H,14-27H2,1-3H3,(H2,37,38,43)(H2,39,40,44)
InChIKeyQOVZCEMZNPLLEY-UHFFFAOYSA-N
MW602.87 g/mol
LogP5.50
Rot. Bonds9

About 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 44533118) has the molecular formula C36H54N6O2 and a molecular weight of 602.87 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
PubChem CID44533118
Molecular FormulaC36H54N6O2
Molecular Weight602.87 g/mol
Exact Mass602.43
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCC1(C)CC(NC(=O)NC2CCN(Cc3ccccc3)CC2)CC(C)(CNC(=O)NC2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C36H54N6O2/c1-35(2)22-32(40-34(44)39-31-16-20-42(21-17-31)25-29-12-8-5-9-13-29)23-36(3,26-35)27-37-33(43)38-30-14-18-41(19-15-30)24-28-10-6-4-7-11-28/h4-13,30-32H,14-27H2,1-3H3,(H2,37,38,43)(H2,39,40,44)
InChIKeyQOVZCEMZNPLLEY-UHFFFAOYSA-N
XLogP5.50
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (CID 44533118) is 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is CC1(C)CC(NC(=O)NC2CCN(Cc3ccccc3)CC2)CC(C)(CNC(=O)NC2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The InChIKey is QOVZCEMZNPLLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O2/c1-35(2)22-32(40-34(44)39-31-16-20-42(21-17-31)25-29-12-8-5-9-13-29)23-36(3,26-35)27-37-33(43)38-30-14-18-41(19-15-30)24-28-10-6-4-7-11-28/h4-13,30-32H,14-27H2,1-3H3,(H2,37,38,43)(H2,39,40,44).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 602.87 g/mol, XLogP of 5.50, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[3-[[(1-benzylpiperidin-4-yl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 44533118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).