1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

C22H46N6O2 — CID 156847269

IUPAC1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCN(C)CCCNC(=O)NCC1(C)CC(NC(=O)NCCCN(C)C)CC(C)(C)C1
InChIInChI=1S/C22H46N6O2/c1-21(2)14-18(26-20(30)24-11-9-13-28(6)7)15-22(3,16-21)17-25-19(29)23-10-8-12-27(4)5/h18H,8-17H2,1-7H3,(H2,23,25,29)(H2,24,26,30)
InChIKeyRYOXYNOYXMBERJ-UHFFFAOYSA-N
MW426.65 g/mol
LogP2.07
Rot. Bonds11

About 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea

1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (PubChem CID 156847269) has the molecular formula C22H46N6O2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
PubChem CID156847269
Molecular FormulaC22H46N6O2
Molecular Weight426.65 g/mol
Exact Mass426.37
IUPAC Name1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
SMILESCN(C)CCCNC(=O)NCC1(C)CC(NC(=O)NCCCN(C)C)CC(C)(C)C1
InChIInChI=1S/C22H46N6O2/c1-21(2)14-18(26-20(30)24-11-9-13-28(6)7)15-22(3,16-21)17-25-19(29)23-10-8-12-27(4)5/h18H,8-17H2,1-7H3,(H2,23,25,29)(H2,24,26,30)
InChIKeyRYOXYNOYXMBERJ-UHFFFAOYSA-N
XLogP2.07
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea with MolForge

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Related Compounds

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-hexyl-3-[3-[(hexylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 102304499
1-[2-(dibutylamino)ethyl]-3-[3-[[2-(dibutylamino)ethylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 59782302
1-butyl-3-[[1,3,3-trimethyl-5-(methylcarbamoylamino)cyclohexyl]methyl]urea
CID 144717418
3-(dimethylamino)propyl N-[3-[[3-(dimethylamino)propoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
CID 156847292
1-cyclooctyl-3-[(1S,3R)-3-[(cyclooctylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 27210531
3-[(1R,3R)-3-[(dimethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]-1,1-dimethylurea
CID 3084763
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,3S)-3-[(1,3-benzodioxol-5-ylmethylcarbamoylamino)methyl]-3,5,5-trimethylcyclohexyl]urea
CID 1166834
N-[[(1R,5R)-1,3,3-trimethyl-5-(propanoylamino)cyclohexyl]methyl]propanamide
CID 40571304
1-pyridin-2-yl-3-[[(1R,5R)-1,3,3-trimethyl-5-(pyridin-2-ylcarbamoylamino)cyclohexyl]methyl]urea
CID 40518124
N-[[5-(carbamoylamino)-1,3,3-trimethylcyclohexyl]methyl]acetamide
CID 144769247
1-(2-methoxyphenyl)-3-[(1S,3S)-3-[[(2-methoxyphenyl)carbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea
CID 26458528

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea (CID 156847269) is 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is CN(C)CCCNC(=O)NCC1(C)CC(NC(=O)NCCCN(C)C)CC(C)(C)C1.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
The InChIKey is RYOXYNOYXMBERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H46N6O2/c1-21(2)14-18(26-20(30)24-11-9-13-28(6)7)15-22(3,16-21)17-25-19(29)23-10-8-12-27(4)5/h18H,8-17H2,1-7H3,(H2,23,25,29)(H2,24,26,30).
What are the key properties of 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea?
1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea has a molecular weight of 426.65 g/mol, XLogP of 2.07, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3-[3-[[3-(dimethylamino)propylcarbamoylamino]methyl]-3,5,5-trimethylcyclohexyl]urea is sourced from PubChem (CID 156847269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).