N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

C26H30N2O5 — CID 46873405

IUPACN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCN(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C26H30N2O5/c1-16(2)6-7-18-14-20(8-10-22(18)29)25(30)27-21-15-19-9-11-23(32-13-12-28(4)5)17(3)24(19)33-26(21)31/h6,8-11,14-15,29H,7,12-13H2,1-5H3,(H,27,30)
InChIKeyDIXVJVCCTCYVFN-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.51
Rot. Bonds8

About N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide

N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (PubChem CID 46873405) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound NameN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
PubChem CID46873405
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC NameN-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCN(C)C)c(C)c3oc2=O)ccc1O
InChIInChI=1S/C26H30N2O5/c1-16(2)6-7-18-14-20(8-10-22(18)29)25(30)27-21-15-19-9-11-23(32-13-12-28(4)5)17(3)24(19)33-26(21)31/h6,8-11,14-15,29H,7,12-13H2,1-5H3,(H,27,30)
InChIKeyDIXVJVCCTCYVFN-UHFFFAOYSA-N
XLogP4.51
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[7-[3-[benzyl(methyl)amino]propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540515
4-hydroxy-N-[7-(3-methoxyphenoxy)-8-methyl-2-oxochromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
CID 57399318
N-[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-3-[5-[[7-[3-(dimethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]carbamoyl]-2-methoxyphenyl]-4-methoxybenzamide
CID 54577222
N-[7-[(3,4-dihydroxy-5-methoxy-6-methyl-3,4-dihydro-2H-pyran-2-yl)oxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 88588567
4-methoxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(2-phenylpropan-2-ylamino)propoxy]chromen-3-yl]benzamide
CID 123712746
[2-(3-methylbut-2-enyl)-4-[[8-methyl-7-[2-(1-methylpyrrolidin-2-yl)ethoxy]-2-oxochromen-3-yl]carbamoyl]phenyl] acetate
CID 118063720
3-[2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-8-methyl-7-[3-(2-methylpropylamino)propoxy]chromen-2-one
CID 162237167
benzyl N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]carbamate
CID 87265987
4-hydroxy-N-[4-hydroxy-8-methyl-2-oxo-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]-3-(3-methylbut-2-enyl)benzamide
CID 123137651
[(3R,4R,5S)-6-(3-acetamido-8-methyl-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-6-(3-acetamido-2-oxochromen-7-yl)oxy-5-hydroxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-5-hydroxy-6-[4-hydroxy-3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate;[(3R,4R,5S)-5-hydroxy-6-[3-[[4-hydroxy-3-(3-methylbut-2-enyl)benzoyl]amino]-8-methyl-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] carbamate
CID 158489704
8-methyl-3-[2-[4-methyl-3-(3-methylbut-2-enyl)phenyl]-2-oxoethyl]-7-(3-piperazin-1-ylpropoxy)chromen-2-one
CID 159745930
N-[7-(3,4-dihydroxy-5-methoxy-6,6-dimethyloxan-2-yl)oxy-4-hydroxy-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 54707155

Frequently Asked Questions

What is the IUPAC name of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The IUPAC name of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide (CID 46873405) is N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is CC(C)=CCc1cc(C(=O)Nc2cc3ccc(OCCN(C)C)c(C)c3oc2=O)ccc1O.
What is the InChIKey of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
The InChIKey is DIXVJVCCTCYVFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-16(2)6-7-18-14-20(8-10-22(18)29)25(30)27-21-15-19-9-11-23(32-13-12-28(4)5)17(3)24(19)33-26(21)31/h6,8-11,14-15,29H,7,12-13H2,1-5H3,(H,27,30).
What are the key properties of N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide?
N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide has a molecular weight of 450.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[2-(dimethylamino)ethoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 46873405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).