1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea

C22H27N3O3 — CID 156824565

IUPAC1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(CN3CC[C@@H](C)CC3=O)cc2)cc1
InChIInChI=1S/C22H27N3O3/c1-16-11-12-25(21(26)13-16)15-18-3-7-19(8-4-18)24-22(27)23-14-17-5-9-20(28-2)10-6-17/h3-10,16H,11-15H2,1-2H3,(H2,23,24,27)/t16-/m1/s1
InChIKeyKUMYPCCXKIXULM-MRXNPFEDSA-N
MW381.48 g/mol
LogP3.78
Rot. Bonds6

About 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea

1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea (PubChem CID 156824565) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea
PubChem CID156824565
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea
SMILESCOc1ccc(CNC(=O)Nc2ccc(CN3CC[C@@H](C)CC3=O)cc2)cc1
InChIInChI=1S/C22H27N3O3/c1-16-11-12-25(21(26)13-16)15-18-3-7-19(8-4-18)24-22(27)23-14-17-5-9-20(28-2)10-6-17/h3-10,16H,11-15H2,1-2H3,(H2,23,24,27)/t16-/m1/s1
InChIKeyKUMYPCCXKIXULM-MRXNPFEDSA-N
XLogP3.78
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea (CID 156824565) is 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea is COc1ccc(CNC(=O)Nc2ccc(CN3CC[C@@H](C)CC3=O)cc2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea?
The InChIKey is KUMYPCCXKIXULM-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-11-12-25(21(26)13-16)15-18-3-7-19(8-4-18)24-22(27)23-14-17-5-9-20(28-2)10-6-17/h3-10,16H,11-15H2,1-2H3,(H2,23,24,27)/t16-/m1/s1.
What are the key properties of 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea?
1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea has a molecular weight of 381.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-3-[4-[[(4R)-4-methyl-2-oxopiperidin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 156824565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).