tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate

C28H34N2O6 — CID 55700415

IUPACtert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O6/c1-7-30(27(33)36-28(3,4)5)17-19-10-8-9-11-23(19)29-25(31)15-14-22-18(2)21-13-12-20(34-6)16-24(21)35-26(22)32/h8-13,16H,7,14-15,17H2,1-6H3,(H,29,31)
InChIKeyQLOHSBHPSYIIOE-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.44
Rot. Bonds8

About tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate

tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate (PubChem CID 55700415) has the molecular formula C28H34N2O6 and a molecular weight of 494.59 g/mol. Its IUPAC name is tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate
PubChem CID55700415
Molecular FormulaC28H34N2O6
Molecular Weight494.59 g/mol
Exact Mass494.24
IUPAC Nametert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate
SMILESCCN(Cc1ccccc1NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O6/c1-7-30(27(33)36-28(3,4)5)17-19-10-8-9-11-23(19)29-25(31)15-14-22-18(2)21-13-12-20(34-6)16-24(21)35-26(22)32/h8-13,16H,7,14-15,17H2,1-6H3,(H,29,31)
InChIKeyQLOHSBHPSYIIOE-UHFFFAOYSA-N
XLogP5.44
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-ethyl-N-[[2-[3-(3-methoxyphenyl)propanoylamino]phenyl]methyl]carbamate
CID 60557825
tert-butyl N-ethyl-N-[[2-[(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)amino]phenyl]methyl]carbamate
CID 60558098
N-(2,4-dimethylphenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51272005
N-(1H-indol-4-yl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 47093053
N-[3-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55708300
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-[[2-(methoxymethyl)phenyl]methyl]propanamide
CID 32605712
3-(7-methoxy-4-methyl-2-oxochromen-3-yl)-N-pyridin-4-ylpropanamide
CID 51297554
N-(3-cyanophenyl)-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 51271966
2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 42924141
N-[(2R)-2-hydroxy-2,3-dimethylbutyl]-3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanamide
CID 95783109
dimethyl 5-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]benzene-1,3-dicarboxylate
CID 46650496
tert-butyl N-[[2-[3-(4-cyanophenyl)propanoylamino]phenyl]methyl]-N-ethylcarbamate
CID 60557854

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate (CID 55700415) is tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate is CCN(Cc1ccccc1NC(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate?
The InChIKey is QLOHSBHPSYIIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6/c1-7-30(27(33)36-28(3,4)5)17-19-10-8-9-11-23(19)29-25(31)15-14-22-18(2)21-13-12-20(34-6)16-24(21)35-26(22)32/h8-13,16H,7,14-15,17H2,1-6H3,(H,29,31).
What are the key properties of tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate?
tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate has a molecular weight of 494.59 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-ethyl-N-[[2-[3-(7-methoxy-4-methyl-2-oxochromen-3-yl)propanoylamino]phenyl]methyl]carbamate is sourced from PubChem (CID 55700415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).