3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea

C22H34ClFN4O — CID 156704255

IUPAC3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea
SMILESCc1cccc(N2CCN(CCC3(F)CCC(NC(=O)N(C)C)CC3)CC2)c1Cl
InChIInChI=1S/C22H34ClFN4O/c1-17-5-4-6-19(20(17)23)28-15-13-27(14-16-28)12-11-22(24)9-7-18(8-10-22)25-21(29)26(2)3/h4-6,18H,7-16H2,1-3H3,(H,25,29)
InChIKeyZGAYNANCWWHKCU-UHFFFAOYSA-N
MW424.99 g/mol
LogP4.08
Rot. Bonds5

About 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea

3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea (PubChem CID 156704255) has the molecular formula C22H34ClFN4O and a molecular weight of 424.99 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea
PubChem CID156704255
Molecular FormulaC22H34ClFN4O
Molecular Weight424.99 g/mol
Exact Mass424.24
IUPAC Name3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea
SMILESCc1cccc(N2CCN(CCC3(F)CCC(NC(=O)N(C)C)CC3)CC2)c1Cl
InChIInChI=1S/C22H34ClFN4O/c1-17-5-4-6-19(20(17)23)28-15-13-27(14-16-28)12-11-22(24)9-7-18(8-10-22)25-21(29)26(2)3/h4-6,18H,7-16H2,1-3H3,(H,25,29)
InChIKeyZGAYNANCWWHKCU-UHFFFAOYSA-N
XLogP4.08
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.99
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-[2-[4-(2-chloro-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]-1,1-dideuterioethyl]cyclohexyl]-1,1-dimethylurea
CID 58264470
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-4-methylcyclohexyl]-3,3-difluoroazetidine-1-carboxamide
CID 156704363
N-cyclopropyl-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 34207696
3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-2,2-dideuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea;3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]-1,1,2,2-tetradeuterioethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1,1-dimethylurea
CID 159731124
3-[4-[2-[(3S)-4-(2,3-dichlorophenyl)-3-methylpiperazin-1-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704364
3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea
CID 154663105
1-cyclopropyl-3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-methylcyclohexyl]urea
CID 156704203
3-[4-[2-[4-(2,3-dichlorophenyl)-4,8-diazaspiro[2.6]nonan-8-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 156704357
3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
CID 156734219
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea (CID 156704255) is 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea is Cc1cccc(N2CCN(CCC3(F)CCC(NC(=O)N(C)C)CC3)CC2)c1Cl.
What is the InChIKey of 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea?
The InChIKey is ZGAYNANCWWHKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClFN4O/c1-17-5-4-6-19(20(17)23)28-15-13-27(14-16-28)12-11-22(24)9-7-18(8-10-22)25-21(29)26(2)3/h4-6,18H,7-16H2,1-3H3,(H,25,29).
What are the key properties of 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea?
3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea has a molecular weight of 424.99 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-(2-chloro-3-methylphenyl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 156704255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).