3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea

C25H29N5O3 — CID 86960417

IUPAC3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea
SMILESCOc1ccccc1C(NC(=O)N(C)C1CCCN(c2ccccc2)C1=O)c1nccn1C
InChIInChI=1S/C25H29N5O3/c1-28-17-15-26-23(28)22(19-12-7-8-14-21(19)33-3)27-25(32)29(2)20-13-9-16-30(24(20)31)18-10-5-4-6-11-18/h4-8,10-12,14-15,17,20,22H,9,13,16H2,1-3H3,(H,27,32)
InChIKeyGILMOYQKZVFHIW-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.36
Rot. Bonds6

About 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea

3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea (PubChem CID 86960417) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea.

Molecular Properties

Compound Name3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea
PubChem CID86960417
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea
SMILESCOc1ccccc1C(NC(=O)N(C)C1CCCN(c2ccccc2)C1=O)c1nccn1C
InChIInChI=1S/C25H29N5O3/c1-28-17-15-26-23(28)22(19-12-7-8-14-21(19)33-3)27-25(32)29(2)20-13-9-16-30(24(20)31)18-10-5-4-6-11-18/h4-8,10-12,14-15,17,20,22H,9,13,16H2,1-3H3,(H,27,32)
InChIKeyGILMOYQKZVFHIW-UHFFFAOYSA-N
XLogP3.36
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea?
The IUPAC name of 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea (CID 86960417) is 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea.
What is the SMILES notation for 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea?
The canonical SMILES for 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea is COc1ccccc1C(NC(=O)N(C)C1CCCN(c2ccccc2)C1=O)c1nccn1C.
What is the InChIKey of 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea?
The InChIKey is GILMOYQKZVFHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-28-17-15-26-23(28)22(19-12-7-8-14-21(19)33-3)27-25(32)29(2)20-13-9-16-30(24(20)31)18-10-5-4-6-11-18/h4-8,10-12,14-15,17,20,22H,9,13,16H2,1-3H3,(H,27,32).
What are the key properties of 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea?
3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea has a molecular weight of 447.54 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1-methyl-1-(2-oxo-1-phenylpiperidin-3-yl)urea is sourced from PubChem (CID 86960417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).