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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Related Compounds

1-cyclohexyl-1-methyl-3-[(3-methylphenyl)methyl]urea
CID 108898085
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methylphenyl)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120794001
3-[4-(3-methylphenyl)phenyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-1-propan-2-ylurea
CID 97282523
1-[2-(cyclopropylmethyl)-3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-7-yl]-1-methyl-3-[(4-methylphenyl)methyl]urea
CID 91922741
2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N-[[4-(3-methylphenyl)phenyl]methyl]acetamide
CID 146103606
4-methoxy-N-[[4-(3-methylphenyl)phenyl]methyl]piperidine-4-carboxamide
CID 119793204
3-[methyl-[[3-(3-methylphenyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122000215
N-[[3-(3-methylphenyl)phenyl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119767534
(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
CID 92561058
1-(furan-2-carbonyl)-N-[[4-(3-methylphenyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 86974225
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884

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).