1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea

C28H36N4O6 — CID 1166834

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCC1(C)C[C@H](NC(=O)NCc2ccc3c(c2)OCO3)C[C@@](C)(CNC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C28H36N4O6/c1-27(2)10-20(32-26(34)30-13-19-5-7-22-24(9-19)38-17-36-22)11-28(3,14-27)15-31-25(33)29-12-18-4-6-21-23(8-18)37-16-35-21/h4-9,20H,10-17H2,1-3H3,(H2,29,31,33)(H2,30,32,34)/t20-,28+/m0/s1
InChIKeyCMEZHLSZLTZNPY-WTYVLRPYSA-N
MW524.62 g/mol
LogP4.03
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 1166834) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
PubChem CID1166834
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCC1(C)C[C@H](NC(=O)NCc2ccc3c(c2)OCO3)C[C@@](C)(CNC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C28H36N4O6/c1-27(2)10-20(32-26(34)30-13-19-5-7-22-24(9-19)38-17-36-22)11-28(3,14-27)15-31-25(33)29-12-18-4-6-21-23(8-18)37-16-35-21/h4-9,20H,10-17H2,1-3H3,(H2,29,31,33)(H2,30,32,34)/t20-,28+/m0/s1
InChIKeyCMEZHLSZLTZNPY-WTYVLRPYSA-N
XLogP4.03
TPSA119.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,2,6,6-tetramethylpiperidin-4-yl)oxamide
CID 108508541
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
4-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-N,N-diethylbenzamide
CID 38270534
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(2,2,6,6-tetramethylpiperidin-4-yl)urea
CID 33424384
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-pyrazol-1-ylcyclohexyl)urea
CID 126851744
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 122000432
1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 59782302

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea (CID 1166834) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea is CC1(C)C[C@H](NC(=O)NCc2ccc3c(c2)OCO3)C[C@@](C)(CNC(=O)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The InChIKey is CMEZHLSZLTZNPY-WTYVLRPYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-27(2)10-20(32-26(34)30-13-19-5-7-22-24(9-19)38-17-36-22)11-28(3,14-27)15-31-25(33)29-12-18-4-6-21-23(8-18)37-16-35-21/h4-9,20H,10-17H2,1-3H3,(H2,29,31,33)(H2,30,32,34)/t20-,28+/m0/s1.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 524.62 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 1166834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).