1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

C26H36N4O4 — CID 26458528

IUPAC1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCOc1ccccc1NC(=O)NC[C@]1(C)C[C@@H](NC(=O)Nc2ccccc2OC)CC(C)(C)C1
InChIInChI=1S/C26H36N4O4/c1-25(2)14-18(28-24(32)30-20-11-7-9-13-22(20)34-5)15-26(3,16-25)17-27-23(31)29-19-10-6-8-12-21(19)33-4/h6-13,18H,14-17H2,1-5H3,(H2,27,29,31)(H2,28,30,32)/t18-,26+/m0/s1
InChIKeyPBCUGGDRLQROQN-HFJWLAOPSA-N
MW468.60 g/mol
LogP5.23
Rot. Bonds7

About 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 26458528) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
PubChem CID26458528
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCOc1ccccc1NC(=O)NC[C@]1(C)C[C@@H](NC(=O)Nc2ccccc2OC)CC(C)(C)C1
InChIInChI=1S/C26H36N4O4/c1-25(2)14-18(28-24(32)30-20-11-7-9-13-22(20)34-5)15-26(3,16-25)17-27-23(31)29-19-10-6-8-12-21(19)33-4/h6-13,18H,14-17H2,1-5H3,(H2,27,29,31)(H2,28,30,32)/t18-,26+/m0/s1
InChIKeyPBCUGGDRLQROQN-HFJWLAOPSA-N
XLogP5.23
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-[(3,4-dimethoxybenzoyl)amino]-1,3,3-trimethylcyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 3996775
3,4,5-trimethoxy-N-[[1,3,3-trimethyl-5-[(3,4,5-trimethoxybenzoyl)amino]cyclohexyl]methyl]benzamide
CID 4050363
1-[2-(cyclopropylamino)ethyl]-3-(2-methoxyphenyl)urea
CID 55100972
2-(4-methoxyphenoxy)-N-[[(1S,5R)-5-[[2-(4-methoxyphenoxy)acetyl]amino]-1,3,3-trimethylcyclohexyl]methyl]acetamide
CID 25359572
1-[[1-(aminomethyl)cyclohexyl]methyl]-3-(2-methoxyphenyl)urea
CID 103970292
1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)methyl]-3-(2-methoxyphenyl)urea
CID 121016835
1-(2-methoxyphenyl)-3-[3-[(2-methoxyphenyl)carbamoylamino]-4-methylcyclohexyl]urea
CID 3446591
1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 156847269
N-[[(1R,5R)-1,3,3-trimethyl-5-(propanoylamino)cyclohexyl]methyl]propanamide
CID 40571304
1-(1-benzylpiperidin-4-yl)-3-(2-methoxyphenyl)urea
CID 6469046
3-[[(1R)-3,3-dimethylcyclohexyl]amino]-N-(2-methoxyphenyl)propanamide
CID 95210776
1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-(2-methoxyphenyl)urea
CID 45241705

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The IUPAC name of 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (CID 26458528) is 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The canonical SMILES for 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is COc1ccccc1NC(=O)NC[C@]1(C)C[C@@H](NC(=O)Nc2ccccc2OC)CC(C)(C)C1.
What is the InChIKey of 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The InChIKey is PBCUGGDRLQROQN-HFJWLAOPSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-25(2)14-18(28-24(32)30-20-11-7-9-13-22(20)34-5)15-26(3,16-25)17-27-23(31)29-19-10-6-8-12-21(19)33-4/h6-13,18H,14-17H2,1-5H3,(H2,27,29,31)(H2,28,30,32)/t18-,26+/m0/s1.
What are the key properties of 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 468.60 g/mol, XLogP of 5.23, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 26458528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).