N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide

C25H28N2O5 — CID 55708300

IUPACN-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
SMILESCOc1ccc2c(C)c(CCC(=O)Nc3cc(NC(=O)C(C)C)ccc3C)c(=O)oc2c1
InChIInChI=1S/C25H28N2O5/c1-14(2)24(29)26-17-7-6-15(3)21(12-17)27-23(28)11-10-20-16(4)19-9-8-18(31-5)13-22(19)32-25(20)30/h6-9,12-14H,10-11H2,1-5H3,(H,26,29)(H,27,28)
InChIKeyWKYZSINHQCLIFR-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.58
Rot. Bonds7

About N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide

N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide (PubChem CID 55708300) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
PubChem CID55708300
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC NameN-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
SMILESCOc1ccc2c(C)c(CCC(=O)Nc3cc(NC(=O)C(C)C)ccc3C)c(=O)oc2c1
InChIInChI=1S/C25H28N2O5/c1-14(2)24(29)26-17-7-6-15(3)21(12-17)27-23(28)11-10-20-16(4)19-9-8-18(31-5)13-22(19)32-25(20)30/h6-9,12-14H,10-11H2,1-5H3,(H,26,29)(H,27,28)
InChIKeyWKYZSINHQCLIFR-UHFFFAOYSA-N
XLogP4.58
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 34464629
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
methyl 3-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoyloxy]acetyl]amino]-4-methylbenzoate
CID 33328017
N-(3-cyanophenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51271966
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoate
CID 55459776
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 51280681
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(1-pyridin-4-ylethyl)propanamide
CID 51272048
N-(1H-indol-4-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 47093053
N-[3-[3-(2-methoxyphenyl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708058
(2S)-2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]butanoic acid
CID 907925

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide?
The IUPAC name of N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide (CID 55708300) is N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide.
What is the SMILES notation for N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide?
The canonical SMILES for N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide is COc1ccc2c(C)c(CCC(=O)Nc3cc(NC(=O)C(C)C)ccc3C)c(=O)oc2c1.
What is the InChIKey of N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide?
The InChIKey is WKYZSINHQCLIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-14(2)24(29)26-17-7-6-15(3)21(12-17)27-23(28)11-10-20-16(4)19-9-8-18(31-5)13-22(19)32-25(20)30/h6-9,12-14H,10-11H2,1-5H3,(H,26,29)(H,27,28).
What are the key properties of N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide?
N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide has a molecular weight of 436.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide is sourced from PubChem (CID 55708300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).