N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide

C22H22N2O4 — CID 86986297

IUPACN-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-2-3-12-23-20(25)16-10-8-15(9-11-16)14-24-21(26)18-13-17-6-4-5-7-19(17)28-22(18)27/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyUMWIGHBMZSXWEC-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.25
Rot. Bonds7

About N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide

N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide (PubChem CID 86986297) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
PubChem CID86986297
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC NameN-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1
InChIInChI=1S/C22H22N2O4/c1-2-3-12-23-20(25)16-10-8-15(9-11-16)14-24-21(26)18-13-17-6-4-5-7-19(17)28-22(18)27/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)(H,24,26)
InChIKeyUMWIGHBMZSXWEC-UHFFFAOYSA-N
XLogP3.25
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-oxo-N-[(4-propoxyphenyl)methyl]chromene-3-carboxamide
CID 110793766
N-[4-(benzylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 1253528
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004
N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-2-oxochromene-3-carboxamide
CID 110440714
N-[[4-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-oxochromene-3-carboxamide
CID 51121667
N-[2-(4-fluorophenyl)ethyl]-2-oxochromene-3-carboxamide
CID 1244317
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
3-[(2-oxochromene-3-carbonyl)amino]propyl benzoate
CID 19189384
2-oxo-N-pent-3-ynylchromene-3-carboxamide
CID 115977302
2-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]chromene-3-carboxamide
CID 17354240
N-[3-(dimethylamino)-3-oxopropyl]-2-oxochromene-3-carboxamide
CID 91954791
7-methoxy-N-[(4-methoxyphenyl)methyl]-2-oxochromene-3-carboxamide
CID 5262259

Frequently Asked Questions

What is the IUPAC name of N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide (CID 86986297) is N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide is CCCCNC(=O)c1ccc(CNC(=O)c2cc3ccccc3oc2=O)cc1.
What is the InChIKey of N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide?
The InChIKey is UMWIGHBMZSXWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-2-3-12-23-20(25)16-10-8-15(9-11-16)14-24-21(26)18-13-17-6-4-5-7-19(17)28-22(18)27/h4-11,13H,2-3,12,14H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide?
N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(butylcarbamoyl)phenyl]methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 86986297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).