3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide

C21H31N3O4 — CID 167146206

IUPAC3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
SMILESCCN(CC)c1ccc2c(C)c(CCC(=O)NCCCN(C)O)c(=O)oc2c1
InChIInChI=1S/C21H31N3O4/c1-5-24(6-2)16-8-9-17-15(3)18(21(26)28-19(17)14-16)10-11-20(25)22-12-7-13-23(4)27/h8-9,14,27H,5-7,10-13H2,1-4H3,(H,22,25)
InChIKeyVEDCGGVIXWZDIP-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.71
Rot. Bonds10

About 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide

3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide (PubChem CID 167146206) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide.

Molecular Properties

Compound Name3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
PubChem CID167146206
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
SMILESCCN(CC)c1ccc2c(C)c(CCC(=O)NCCCN(C)O)c(=O)oc2c1
InChIInChI=1S/C21H31N3O4/c1-5-24(6-2)16-8-9-17-15(3)18(21(26)28-19(17)14-16)10-11-20(25)22-12-7-13-23(4)27/h8-9,14,27H,5-7,10-13H2,1-4H3,(H,22,25)
InChIKeyVEDCGGVIXWZDIP-UHFFFAOYSA-N
XLogP2.71
TPSA86.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
N-[3-(dimethylamino)propyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 4965116
N-(3-hydroxypropyl)-3-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 4966618
N-[2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl]acetamide
CID 167146208
7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one
CID 165031308
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
CID 164804564
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate
CID 164804539
3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[3-(dimethylamino)propyl]propanamide
CID 4871010
3-(4,7-dimethyl-2-oxochromen-3-yl)-N-[2-(ethylamino)-2-oxoethyl]propanamide
CID 18145814
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24550294
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-(3-propan-2-yloxypropyl)propanamide
CID 51280681
3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)-N-(3-imidazol-1-ylpropyl)propanamide
CID 6217397

Frequently Asked Questions

What is the IUPAC name of 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide?
The IUPAC name of 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide (CID 167146206) is 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide.
What is the SMILES notation for 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide?
The canonical SMILES for 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide is CCN(CC)c1ccc2c(C)c(CCC(=O)NCCCN(C)O)c(=O)oc2c1.
What is the InChIKey of 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide?
The InChIKey is VEDCGGVIXWZDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-24(6-2)16-8-9-17-15(3)18(21(26)28-19(17)14-16)10-11-20(25)22-12-7-13-23(4)27/h8-9,14,27H,5-7,10-13H2,1-4H3,(H,22,25).
What are the key properties of 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide?
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide has a molecular weight of 389.50 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide is sourced from PubChem (CID 167146206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).