N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide

C24H27N3O4 — CID 71665698

IUPACN-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
SMILESCN(C)c1ccc2c(CC(=O)NCCNC(=O)CCc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C24H27N3O4/c1-27(2)19-9-10-20-18(15-24(30)31-21(20)16-19)14-23(29)26-13-12-25-22(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,15-16H,8,11-14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyQPBBELPYOFPOBY-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.27
Rot. Bonds9

About N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide

N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide (PubChem CID 71665698) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
PubChem CID71665698
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC NameN-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide
SMILESCN(C)c1ccc2c(CC(=O)NCCNC(=O)CCc3ccccc3)cc(=O)oc2c1
InChIInChI=1S/C24H27N3O4/c1-27(2)19-9-10-20-18(15-24(30)31-21(20)16-19)14-23(29)26-13-12-25-22(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,15-16H,8,11-14H2,1-2H3,(H,25,28)(H,26,29)
InChIKeyQPBBELPYOFPOBY-UHFFFAOYSA-N
XLogP2.27
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]hexyl]-3-(3,10,14,21-tetraoxo-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4(9),5,7,15,17,19-octaen-6-yl)propanamide
CID 132596087
2-(7-methyl-2-oxochromen-4-yl)-N-(2-phenylethyl)acetamide
CID 41180238
2-[7-(dimethylamino)-2-oxochromen-4-yl]acetic acid
CID 2762622
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-phenylpropanamide
CID 16889411
methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
CID 15290788
7-(dimethylamino)-4-(2-oxopropyl)chromen-2-one;2-iodopropane
CID 160633927
(2R)-2-[[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]acetyl]-methylamino]-4-methylpentanamide
CID 89378065
potassium 2-[7-(dimethylamino)-2-oxochromen-4-yl]ethylazanide
CID 155716771
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
3-[3-[4-(dimethylamino)phenyl]propanoylamino]propanoic acid
CID 43354679
7-(dimethylamino)-2-oxochromene-4-carboxylic acid
CID 46190449
N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3-phenylpropanamide
CID 113071298

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide?
The IUPAC name of N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide (CID 71665698) is N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide.
What is the SMILES notation for N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide?
The canonical SMILES for N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide is CN(C)c1ccc2c(CC(=O)NCCNC(=O)CCc3ccccc3)cc(=O)oc2c1.
What is the InChIKey of N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide?
The InChIKey is QPBBELPYOFPOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-27(2)19-9-10-20-18(15-24(30)31-21(20)16-19)14-23(29)26-13-12-25-22(28)11-8-17-6-4-3-5-7-17/h3-7,9-10,15-16H,8,11-14H2,1-2H3,(H,25,28)(H,26,29).
What are the key properties of N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide?
N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide has a molecular weight of 421.50 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[7-(dimethylamino)-2-oxochromen-4-yl]acetyl]amino]ethyl]-3-phenylpropanamide is sourced from PubChem (CID 71665698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).