1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea

C25H29N3O4 — CID 71718754

IUPAC1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
SMILESCc1ccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1C
InChIInChI=1S/C25H29N3O4/c1-15-5-7-19(13-16(15)2)26-25(30)27-21-14-18-6-8-22(17(3)23(18)32-24(21)29)31-20-9-11-28(4)12-10-20/h5-8,13-14,20H,9-12H2,1-4H3,(H2,26,27,30)
InChIKeyZGMPCRBOUMHSBI-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.84
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea

1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea (PubChem CID 71718754) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
PubChem CID71718754
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
SMILESCc1ccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1C
InChIInChI=1S/C25H29N3O4/c1-15-5-7-19(13-16(15)2)26-25(30)27-21-14-18-6-8-22(17(3)23(18)32-24(21)29)31-20-9-11-28(4)12-10-20/h5-8,13-14,20H,9-12H2,1-4H3,(H2,26,27,30)
InChIKeyZGMPCRBOUMHSBI-UHFFFAOYSA-N
XLogP4.84
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea (CID 71718754) is 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea is Cc1ccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea?
The InChIKey is ZGMPCRBOUMHSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-15-5-7-19(13-16(15)2)26-25(30)27-21-14-18-6-8-22(17(3)23(18)32-24(21)29)31-20-9-11-28(4)12-10-20/h5-8,13-14,20H,9-12H2,1-4H3,(H2,26,27,30).
What are the key properties of 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea?
1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea has a molecular weight of 435.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea is sourced from PubChem (CID 71718754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).