1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea

C23H31ClN6O3 — CID 68647005

IUPAC1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCC(C)C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1
InChIInChI=1S/C23H31ClN6O3/c1-15(2)20(26-23(33)25-17-6-4-16(24)5-7-17)22(32)28-10-8-18(9-11-28)30-14-29-13-27(3)12-19(29)21(30)31/h4-7,12,15,18,20H,8-11,13-14H2,1-3H3,(H2,25,26,33)
InChIKeyXTIHRLBCJYYHDJ-UHFFFAOYSA-N
MW474.99 g/mol
LogP2.32
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 68647005) has the molecular formula C23H31ClN6O3 and a molecular weight of 474.99 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
PubChem CID68647005
Molecular FormulaC23H31ClN6O3
Molecular Weight474.99 g/mol
Exact Mass474.21
IUPAC Name1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCC(C)C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1
InChIInChI=1S/C23H31ClN6O3/c1-15(2)20(26-23(33)25-17-6-4-16(24)5-7-17)22(32)28-10-8-18(9-11-28)30-14-29-13-27(3)12-19(29)21(30)31/h4-7,12,15,18,20H,8-11,13-14H2,1-3H3,(H2,25,26,33)
InChIKeyXTIHRLBCJYYHDJ-UHFFFAOYSA-N
XLogP2.32
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea (CID 68647005) is 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea is CC(C)C(NC(=O)Nc1ccc(Cl)cc1)C(=O)N1CCC(N2CN3CN(C)C=C3C2=O)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The InChIKey is XTIHRLBCJYYHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN6O3/c1-15(2)20(26-23(33)25-17-6-4-16(24)5-7-17)22(32)28-10-8-18(9-11-28)30-14-29-13-27(3)12-19(29)21(30)31/h4-7,12,15,18,20H,8-11,13-14H2,1-3H3,(H2,25,26,33).
What are the key properties of 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 474.99 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[3-methyl-1-[4-(2-methyl-7-oxo-3,5-dihydroimidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 68647005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).