3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide

C20H20N2O3 — CID 167499125

IUPAC3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)CCC(N)=O)ccc12
InChIInChI=1S/C20H20N2O3/c1-13-5-3-4-6-15(13)17-12-20(24)25-18-11-14(7-8-16(17)18)22(2)10-9-19(21)23/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23)
InChIKeyHLMLRMQKDNNACC-UHFFFAOYSA-N
MW336.39 g/mol
LogP3.08
Rot. Bonds5

About 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide

3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide (PubChem CID 167499125) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide.

Molecular Properties

Compound Name3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
PubChem CID167499125
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
SMILESCc1ccccc1-c1cc(=O)oc2cc(N(C)CCC(N)=O)ccc12
InChIInChI=1S/C20H20N2O3/c1-13-5-3-4-6-15(13)17-12-20(24)25-18-11-14(7-8-16(17)18)22(2)10-9-19(21)23/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23)
InChIKeyHLMLRMQKDNNACC-UHFFFAOYSA-N
XLogP3.08
TPSA76.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
CID 167498968
CID 167498968
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
CID 167499193
CID 167499193
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
2-[methyl-[4-(2-methylphenyl)-2-oxopyrano[2,3-b]pyridin-7-yl]amino]acetamide
CID 168942125
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide?
The IUPAC name of 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide (CID 167499125) is 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide.
What is the SMILES notation for 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide?
The canonical SMILES for 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide is Cc1ccccc1-c1cc(=O)oc2cc(N(C)CCC(N)=O)ccc12.
What is the InChIKey of 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide?
The InChIKey is HLMLRMQKDNNACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-13-5-3-4-6-15(13)17-12-20(24)25-18-11-14(7-8-16(17)18)22(2)10-9-19(21)23/h3-8,11-12H,9-10H2,1-2H3,(H2,21,23).
What are the key properties of 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide?
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide has a molecular weight of 336.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide is sourced from PubChem (CID 167499125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).