1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea

C24H48N4O2 — CID 102304499

IUPAC1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCCCCCCNC(=O)NCC1(C)CC(NC(=O)NCCCCCC)CC(C)(C)C1
InChIInChI=1S/C24H48N4O2/c1-6-8-10-12-14-25-21(29)27-19-24(5)17-20(16-23(3,4)18-24)28-22(30)26-15-13-11-9-7-2/h20H,6-19H2,1-5H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyVGMQNTCQOMPAEV-UHFFFAOYSA-N
MW424.67 g/mol
LogP5.33
Rot. Bonds13

About 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea

1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 102304499) has the molecular formula C24H48N4O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
PubChem CID102304499
Molecular FormulaC24H48N4O2
Molecular Weight424.67 g/mol
Exact Mass424.38
IUPAC Name1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCCCCCCNC(=O)NCC1(C)CC(NC(=O)NCCCCCC)CC(C)(C)C1
InChIInChI=1S/C24H48N4O2/c1-6-8-10-12-14-25-21(29)27-19-24(5)17-20(16-23(3,4)18-24)28-22(30)26-15-13-11-9-7-2/h20H,6-19H2,1-5H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyVGMQNTCQOMPAEV-UHFFFAOYSA-N
XLogP5.33
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-hexyl-3-[3-[(hexylcarbamoylamino)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

1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea
CID 144717418
1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 59782302
1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 156847269
1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 27210531
1-[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propyl]-3-[3-[[3-[2-[2-(dimethylamino)ethoxy]ethyl-methylamino]propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 156847318
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
1-hexyl-3-[4-(octylcarbamoylamino)cyclohexyl]urea
CID 10200800
O-decyl N-[3-[(decoxycarbothioylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamothioate
CID 118660514
N-[[(1R,5R)-1,3,3-trimethyl-5-(propanoylamino)cyclohexyl]methyl]propanamide
CID 40571304
N-[3-(acetamidomethyl)-3,5,5-trimethylcyclohexyl]butanamide
CID 118440950
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830
propyl N-[[1,3,3-trimethyl-5-(2-octyldodecoxycarbonylamino)cyclohexyl]methyl]carbamate
CID 59172081

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The IUPAC name of 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea (CID 102304499) is 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The canonical SMILES for 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea is CCCCCCNC(=O)NCC1(C)CC(NC(=O)NCCCCCC)CC(C)(C)C1.
What is the InChIKey of 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
The InChIKey is VGMQNTCQOMPAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48N4O2/c1-6-8-10-12-14-25-21(29)27-19-24(5)17-20(16-23(3,4)18-24)28-22(30)26-15-13-11-9-7-2/h20H,6-19H2,1-5H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea?
1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 424.67 g/mol, XLogP of 5.33, 13 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 102304499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).