1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea

C26H42N4O2 — CID 27235182

IUPAC1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
SMILESC[C@@H]1C[C@@H](NC(=O)Nc2cccc(NC(=O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)c2)CC(C)(C)C1
InChIInChI=1S/C26H42N4O2/c1-17-10-21(15-25(3,4)13-17)29-23(31)27-19-8-7-9-20(12-19)28-24(32)30-22-11-18(2)14-26(5,6)16-22/h7-9,12,17-18,21-22H,10-11,13-16H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/t17-,18-,21-,22-/m1/s1
InChIKeyYXOHRYLHCVUPMD-MCEIDBOGSA-N
MW442.65 g/mol
LogP6.36
Rot. Bonds4

About 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea

1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea (PubChem CID 27235182) has the molecular formula C26H42N4O2 and a molecular weight of 442.65 g/mol. Its IUPAC name is 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea.

Molecular Properties

Compound Name1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
PubChem CID27235182
Molecular FormulaC26H42N4O2
Molecular Weight442.65 g/mol
Exact Mass442.33
IUPAC Name1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea
SMILESC[C@@H]1C[C@@H](NC(=O)Nc2cccc(NC(=O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)c2)CC(C)(C)C1
InChIInChI=1S/C26H42N4O2/c1-17-10-21(15-25(3,4)13-17)29-23(31)27-19-8-7-9-20(12-19)28-24(32)30-22-11-18(2)14-26(5,6)16-22/h7-9,12,17-18,21-22H,10-11,13-16H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/t17-,18-,21-,22-/m1/s1
InChIKeyYXOHRYLHCVUPMD-MCEIDBOGSA-N
XLogP6.36
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea with MolForge

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Related Compounds

N-[(1R,5S)-3,3,5-trimethylcyclohexyl]naphthalene-1-carboxamide
CID 1206106
1-[3-(aminomethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
CID 64732542
N-[(1R,5S)-3,3,5-trimethylcyclohexyl]acetamide
CID 67074228
2-amino-N-(3,3,5-trimethylcyclohexyl)benzamide
CID 2806551
1-(3,4-dimethoxyphenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652652
1-[3-(1-aminoethyl)phenyl]-3-(3,5-dimethylcyclohexyl)urea
CID 64732162
N-[4-methyl-3-[(3,3,5-trimethylcyclohexyl)amino]phenyl]acetamide
CID 43739606
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[6-[[(1R,5R)-3,3,5-trimethylcyclohexyl]carbamoylamino]hexyl]urea
CID 25406912
ethyl 3-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321933
1-(2,3-dichlorophenyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652642
3-nitro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43718007
2,4-dichloro-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzamide
CID 673817

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea?
The IUPAC name of 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea (CID 27235182) is 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea.
What is the SMILES notation for 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea?
The canonical SMILES for 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea is C[C@@H]1C[C@@H](NC(=O)Nc2cccc(NC(=O)N[C@@H]3C[C@@H](C)CC(C)(C)C3)c2)CC(C)(C)C1.
What is the InChIKey of 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea?
The InChIKey is YXOHRYLHCVUPMD-MCEIDBOGSA-N. The full InChI is InChI=1S/C26H42N4O2/c1-17-10-21(15-25(3,4)13-17)29-23(31)27-19-8-7-9-20(12-19)28-24(32)30-22-11-18(2)14-26(5,6)16-22/h7-9,12,17-18,21-22H,10-11,13-16H2,1-6H3,(H2,27,29,31)(H2,28,30,32)/t17-,18-,21-,22-/m1/s1.
What are the key properties of 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea?
1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea has a molecular weight of 442.65 g/mol, XLogP of 6.36, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,3,5-trimethylcyclohexyl]-3-[3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]carbamoylamino]phenyl]urea is sourced from PubChem (CID 27235182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).