1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea

C21H25N3O2 — CID 167924547

IUPAC1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea
SMILESCc1cccc(-c2ccc(CNC(=O)N(C)C3CCC(=O)NC3)cc2)c1
InChIInChI=1S/C21H25N3O2/c1-15-4-3-5-18(12-15)17-8-6-16(7-9-17)13-23-21(26)24(2)19-10-11-20(25)22-14-19/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyCOGHTJUOMBGGMS-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.08
Rot. Bonds4

About 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea

1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea (PubChem CID 167924547) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea.

Molecular Properties

Compound Name1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea
PubChem CID167924547
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC Name1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea
SMILESCc1cccc(-c2ccc(CNC(=O)N(C)C3CCC(=O)NC3)cc2)c1
InChIInChI=1S/C21H25N3O2/c1-15-4-3-5-18(12-15)17-8-6-16(7-9-17)13-23-21(26)24(2)19-10-11-20(25)22-14-19/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,22,25)(H,23,26)
InChIKeyCOGHTJUOMBGGMS-UHFFFAOYSA-N
XLogP3.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea?
The IUPAC name of 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea (CID 167924547) is 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea.
What is the SMILES notation for 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea?
The canonical SMILES for 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea is Cc1cccc(-c2ccc(CNC(=O)N(C)C3CCC(=O)NC3)cc2)c1.
What is the InChIKey of 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea?
The InChIKey is COGHTJUOMBGGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-15-4-3-5-18(12-15)17-8-6-16(7-9-17)13-23-21(26)24(2)19-10-11-20(25)22-14-19/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,22,25)(H,23,26).
What are the key properties of 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea?
1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea has a molecular weight of 351.45 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-(3-methylphenyl)phenyl]methyl]-1-(6-oxopiperidin-3-yl)urea is sourced from PubChem (CID 167924547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).