3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea

C23H36N4O — CID 155035211

IUPAC3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea
SMILESCc1cccc(N2CCN(C3CC4CC(NC(=O)N(C)C)CC4C3)CC2)c1C
InChIInChI=1S/C23H36N4O/c1-16-6-5-7-22(17(16)2)27-10-8-26(9-11-27)21-14-18-12-20(13-19(18)15-21)24-23(28)25(3)4/h5-7,18-21H,8-15H2,1-4H3,(H,24,28)
InChIKeyYLMWKPWWHDIVOG-UHFFFAOYSA-N
MW384.57 g/mol
LogP3.25
Rot. Bonds3

About 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea

3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea (PubChem CID 155035211) has the molecular formula C23H36N4O and a molecular weight of 384.57 g/mol. Its IUPAC name is 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea
PubChem CID155035211
Molecular FormulaC23H36N4O
Molecular Weight384.57 g/mol
Exact Mass384.29
IUPAC Name3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea
SMILESCc1cccc(N2CCN(C3CC4CC(NC(=O)N(C)C)CC4C3)CC2)c1C
InChIInChI=1S/C23H36N4O/c1-16-6-5-7-22(17(16)2)27-10-8-26(9-11-27)21-14-18-12-20(13-19(18)15-21)24-23(28)25(3)4/h5-7,18-21H,8-15H2,1-4H3,(H,24,28)
InChIKeyYLMWKPWWHDIVOG-UHFFFAOYSA-N
XLogP3.25
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea with MolForge

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Related Compounds

4-(2,3-dimethylphenyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 742913
N-cyclopropyl-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 34207696
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
N-cyclohexyl-4-(2,3-dimethylphenyl)piperazine-1-carboxamide;hydrochloride
CID 108868301
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
4-(2,3-dimethylphenyl)-N,N-diphenylpiperazine-1-carboxamide
CID 1305709
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 673636
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methylamino)propan-1-one
CID 60719002
[2-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]cyclopropyl]-pyrrolidin-1-ylmethanone
CID 109131851
(2S)-N-cyclopentyl-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]propanamide
CID 2411592
(4-chlorophenyl)-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrrolidin-1-yl]methanone
CID 143256950

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea?
The IUPAC name of 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea (CID 155035211) is 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea is Cc1cccc(N2CCN(C3CC4CC(NC(=O)N(C)C)CC4C3)CC2)c1C.
What is the InChIKey of 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea?
The InChIKey is YLMWKPWWHDIVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O/c1-16-6-5-7-22(17(16)2)27-10-8-26(9-11-27)21-14-18-12-20(13-19(18)15-21)24-23(28)25(3)4/h5-7,18-21H,8-15H2,1-4H3,(H,24,28).
What are the key properties of 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea?
3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea has a molecular weight of 384.57 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-1,1-dimethylurea is sourced from PubChem (CID 155035211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).