1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

C32H66N6O2 — CID 59782302

IUPAC1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCCCCN(CCCC)CCNC(=O)NCC1(C)CC(NC(=O)NCCN(CCCC)CCCC)CC(C)(C)C1
InChIInChI=1S/C32H66N6O2/c1-8-12-18-37(19-13-9-2)22-16-33-29(39)35-27-32(7)25-28(24-31(5,6)26-32)36-30(40)34-17-23-38(20-14-10-3)21-15-11-4/h28H,8-27H2,1-7H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyNAWOQVVADOIJTQ-UHFFFAOYSA-N
MW566.92 g/mol
LogP5.97
Rot. Bonds21

About 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 59782302) has the molecular formula C32H66N6O2 and a molecular weight of 566.92 g/mol. Its IUPAC name is 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
PubChem CID59782302
Molecular FormulaC32H66N6O2
Molecular Weight566.92 g/mol
Exact Mass566.52
IUPAC Name1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCCCCN(CCCC)CCNC(=O)NCC1(C)CC(NC(=O)NCCN(CCCC)CCCC)CC(C)(C)C1
InChIInChI=1S/C32H66N6O2/c1-8-12-18-37(19-13-9-2)22-16-33-29(39)35-27-32(7)25-28(24-31(5,6)26-32)36-30(40)34-17-23-38(20-14-10-3)21-15-11-4/h28H,8-27H2,1-7H3,(H2,33,35,39)(H2,34,36,40)
InChIKeyNAWOQVVADOIJTQ-UHFFFAOYSA-N
XLogP5.97
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.92
LogP ≤ 55.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea
CID 144717418
1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 156847269
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
1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 27210531
N-[[(1R,5R)-1,3,3-trimethyl-5-(propanoylamino)cyclohexyl]methyl]propanamide
CID 40571304
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 1166834
3-[(1R,3R)-3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea
CID 3084763
N-[3-(acetamidomethyl)-3,5,5-trimethylcyclohexyl]butanamide
CID 118440950
1-[2-(dibutylamino)ethyl]-3-tetradecylurea
CID 139652310
[3-[(dodecoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamic acid
CID 154014296
2-butoxyethyl N-[3-[(2-butoxyethoxycarbonylamino)methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 67181830

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The IUPAC name of 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (CID 59782302) is 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The canonical SMILES for 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is CCCCN(CCCC)CCNC(=O)NCC1(C)CC(NC(=O)NCCN(CCCC)CCCC)CC(C)(C)C1.
What is the InChIKey of 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The InChIKey is NAWOQVVADOIJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H66N6O2/c1-8-12-18-37(19-13-9-2)22-16-33-29(39)35-27-32(7)25-28(24-31(5,6)26-32)36-30(40)34-17-23-38(20-14-10-3)21-15-11-4/h28H,8-27H2,1-7H3,(H2,33,35,39)(H2,34,36,40).
What are the key properties of 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 566.92 g/mol, XLogP of 5.97, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 59782302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).