3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea

C22H35ClN4O — CID 58264551

IUPAC3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea
SMILES[2H]c1c([2H])c(C)c(Cl)c(N2C([2H])([2H])C([2H])([2H])N(CCC3([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C([2H])([2H])[2H])C([2H])([2H])C3([2H])[2H])C([2H])([2H])C2([2H])[2H])c1[2H]
InChIInChI=1S/C22H35ClN4O/c1-17-5-4-6-20(21(17)23)27-15-13-26(14-16-27)12-11-18-7-9-19(10-8-18)24-22(28)25(2)3/h4-6,18-19H,7-16H2,1-3H3,(H,24,28)/i2D3,4D,5D,6D,7D2,8D2,9D2,10D2,13D2,14D2,15D2,16D2,18D,19D
InChIKeyKKFHAGDTEZJKCY-OCPZXMLSSA-N
MW431.15 g/mol
LogP3.99
Rot. Bonds6

About 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea

3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea (PubChem CID 58264551) has the molecular formula C22H35ClN4O and a molecular weight of 431.15 g/mol. Its IUPAC name is 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea.

Molecular Properties

Compound Name3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea
PubChem CID58264551
Molecular FormulaC22H35ClN4O
Molecular Weight431.15 g/mol
Exact Mass430.40
IUPAC Name3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea
SMILES[2H]c1c([2H])c(C)c(Cl)c(N2C([2H])([2H])C([2H])([2H])N(CCC3([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C([2H])([2H])[2H])C([2H])([2H])C3([2H])[2H])C([2H])([2H])C2([2H])[2H])c1[2H]
InChIInChI=1S/C22H35ClN4O/c1-17-5-4-6-20(21(17)23)27-15-13-26(14-16-27)12-11-18-7-9-19(10-8-18)24-22(28)25(2)3/h4-6,18-19H,7-16H2,1-3H3,(H,24,28)/i2D3,4D,5D,6D,7D2,8D2,9D2,10D2,13D2,14D2,15D2,16D2,18D,19D
InChIKeyKKFHAGDTEZJKCY-OCPZXMLSSA-N
XLogP3.99
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.15
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea?
The IUPAC name of 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea (CID 58264551) is 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea.
What is the SMILES notation for 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea?
The canonical SMILES for 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea is [2H]c1c([2H])c(C)c(Cl)c(N2C([2H])([2H])C([2H])([2H])N(CCC3([2H])C([2H])([2H])C([2H])([2H])C([2H])(NC(=O)N(C)C([2H])([2H])[2H])C([2H])([2H])C3([2H])[2H])C([2H])([2H])C2([2H])[2H])c1[2H].
What is the InChIKey of 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea?
The InChIKey is KKFHAGDTEZJKCY-OCPZXMLSSA-N. The full InChI is InChI=1S/C22H35ClN4O/c1-17-5-4-6-20(21(17)23)27-15-13-26(14-16-27)12-11-18-7-9-19(10-8-18)24-22(28)25(2)3/h4-6,18-19H,7-16H2,1-3H3,(H,24,28)/i2D3,4D,5D,6D,7D2,8D2,9D2,10D2,13D2,14D2,15D2,16D2,18D,19D.
What are the key properties of 3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea?
3-[4-[2-[4-(2-chloro-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea has a molecular weight of 431.15 g/mol, XLogP of 3.99, 6 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-4,5,6-trideuterio-3-methylphenyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl]ethyl]-1,2,2,3,3,4,5,5,6,6-decadeuteriocyclohexyl]-1-methyl-1-(trideuteriomethyl)urea is sourced from PubChem (CID 58264551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).