1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea

C15H18N2O3 — CID 110749119

IUPAC1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)NC(C)(C)C)ccc12
InChIInChI=1S/C15H18N2O3/c1-9-7-13(18)20-12-8-10(5-6-11(9)12)16-14(19)17-15(2,3)4/h5-8H,1-4H3,(H2,16,17,19)
InChIKeyVCXPKJVYUIRKPG-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.02
Rot. Bonds1

About 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea

1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea (PubChem CID 110749119) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
PubChem CID110749119
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea
SMILESCc1cc(=O)oc2cc(NC(=O)NC(C)(C)C)ccc12
InChIInChI=1S/C15H18N2O3/c1-9-7-13(18)20-12-8-10(5-6-11(9)12)16-14(19)17-15(2,3)4/h5-8H,1-4H3,(H2,16,17,19)
InChIKeyVCXPKJVYUIRKPG-UHFFFAOYSA-N
XLogP3.02
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-methyl-2-oxochromen-7-yl)carbamoyl]benzoic acid
CID 134155841
2-amino-N-(4-methyl-2-oxochromen-7-yl)acetamide
CID 688482
N-(4-methyl-2-oxochromen-7-yl)cyclopropanecarboxamide
CID 26878502
N-(4-methyl-2-oxochromen-7-yl)pyridine-4-carboxamide
CID 18170333
4-bromo-N-(4-methyl-2-oxochromen-7-yl)benzamide
CID 2675719
[(2S)-2,3,3-trimethylbutyl] N-(4-methyl-2-oxochromen-7-yl)carbamate
CID 146254066
N-(4-methyl-2-oxochromen-7-yl)furan-2-carboxamide
CID 8840067
1-(4-methyl-2-oxochromen-7-yl)-3-[(2S)-2-phenylpropyl]urea
CID 94756587
1-(4-methyl-2-oxochromen-7-yl)-3-pyridin-4-ylthiourea
CID 19655624
N'-hydroxy-N-(4-methyl-2-oxochromen-7-yl)octanediamide
CID 53393956
(2R)-N-tert-butyl-2-(4-methyl-2-oxochromen-7-yl)oxypropanamide
CID 734864
azanide;butanedioic acid;dichloroplatinum(2+);(4-methyl-2-oxochromen-7-yl)carbamic acid
CID 170653162

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The IUPAC name of 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea (CID 110749119) is 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea is Cc1cc(=O)oc2cc(NC(=O)NC(C)(C)C)ccc12.
What is the InChIKey of 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea?
The InChIKey is VCXPKJVYUIRKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-9-7-13(18)20-12-8-10(5-6-11(9)12)16-14(19)17-15(2,3)4/h5-8H,1-4H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea?
1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea has a molecular weight of 274.32 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(4-methyl-2-oxochromen-7-yl)urea is sourced from PubChem (CID 110749119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).