N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

C20H23NO4 — CID 3603489

IUPACN-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCCC(C)NC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O
InChIInChI=1S/C20H23NO4/c1-5-12(3)21-19(22)7-6-14-13(4)16-8-15-11(2)10-24-17(15)9-18(16)25-20(14)23/h8-10,12H,5-7H2,1-4H3,(H,21,22)
InChIKeyASXWUIINODHLRO-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.00
Rot. Bonds5

About N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide

N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (PubChem CID 3603489) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.

Molecular Properties

Compound NameN-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
PubChem CID3603489
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC NameN-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
SMILESCCC(C)NC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O
InChIInChI=1S/C20H23NO4/c1-5-12(3)21-19(22)7-6-14-13(4)16-8-15-11(2)10-24-17(15)9-18(16)25-20(14)23/h8-10,12H,5-7H2,1-4H3,(H,21,22)
InChIKeyASXWUIINODHLRO-UHFFFAOYSA-N
XLogP4.00
TPSA72.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.00
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

N-[(2R)-butan-2-yl]-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 907318
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3761128
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(2S)-1-(1H-indol-3-yl)propan-2-yl]propanamide
CID 40816536
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4967067
5-(carbamoylamino)-2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3823244
2-[3-(3-tert-butyl-5-methyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]butanoic acid
CID 3753115
3-methyl-2-[3-(5-methyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoylamino]pentanoic acid
CID 3828683
2-[[2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]-3-methylbutanoic acid
CID 3751099
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 3848129
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide
CID 7094585
2-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CID 4836753
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4837736

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The IUPAC name of N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide (CID 3603489) is N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide.
What is the SMILES notation for N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The canonical SMILES for N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is CCC(C)NC(=O)CCc1c(C)c2cc3c(C)coc3cc2oc1=O.
What is the InChIKey of N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
The InChIKey is ASXWUIINODHLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-12(3)21-19(22)7-6-14-13(4)16-8-15-11(2)10-24-17(15)9-18(16)25-20(14)23/h8-10,12H,5-7H2,1-4H3,(H,21,22).
What are the key properties of N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide?
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide has a molecular weight of 341.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide is sourced from PubChem (CID 3603489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).