1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea

C25H32ClN3O2 — CID 67299403

IUPAC1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
SMILESCC(C)C(NC(=O)NCCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H32ClN3O2/c1-18(2)23(28-25(31)27-15-12-19-6-4-3-5-7-19)24(30)29-16-13-21(14-17-29)20-8-10-22(26)11-9-20/h3-11,18,21,23H,12-17H2,1-2H3,(H2,27,28,31)
InChIKeyDKCQJLZFCPQSPK-UHFFFAOYSA-N
MW442.00 g/mol
LogP4.61
Rot. Bonds7

About 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea

1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea (PubChem CID 67299403) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
PubChem CID67299403
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea
SMILESCC(C)C(NC(=O)NCCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H32ClN3O2/c1-18(2)23(28-25(31)27-15-12-19-6-4-3-5-7-19)24(30)29-16-13-21(14-17-29)20-8-10-22(26)11-9-20/h3-11,18,21,23H,12-17H2,1-2H3,(H2,27,28,31)
InChIKeyDKCQJLZFCPQSPK-UHFFFAOYSA-N
XLogP4.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(4-phenylphenyl)acetamide
CID 67299469
(2R)-2-[[(R)-(benzylamino)-hydroxymethyl]amino]-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methylbutan-1-one
CID 122500263
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-cyclopentylurea
CID 67300127
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-ethylbenzamide
CID 24759416
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxopentan-2-yl]-2-phenylacetamide
CID 76725466
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299
N-[1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 51327509
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24759076
2-(benzylcarbamoylamino)-N-[2-(4-chlorophenyl)ethyl]-3-methylbutanamide
CID 55544274
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 24759417
[2-[2-[[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]phenyl] hypoiodite
CID 163737853
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 24758295

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea (CID 67299403) is 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea is CC(C)C(NC(=O)NCCc1ccccc1)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea?
The InChIKey is DKCQJLZFCPQSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c1-18(2)23(28-25(31)27-15-12-19-6-4-3-5-7-19)24(30)29-16-13-21(14-17-29)20-8-10-22(26)11-9-20/h3-11,18,21,23H,12-17H2,1-2H3,(H2,27,28,31).
What are the key properties of 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea?
1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea has a molecular weight of 442.00 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 67299403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).