N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide

C25H22N2O5 — CID 17252009

IUPACN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C25H22N2O5/c1-30-20-13-12-17(14-21(20)31-2)24(28)27-23-22(26-15-16-8-4-3-5-9-16)18-10-6-7-11-19(18)32-25(23)29/h3-14,26H,15H2,1-2H3,(H,27,28)
InChIKeySXWQGVPVCHLPBI-UHFFFAOYSA-N
MW430.46 g/mol
LogP4.67
Rot. Bonds7

About N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide

N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide (PubChem CID 17252009) has the molecular formula C25H22N2O5 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide
PubChem CID17252009
Molecular FormulaC25H22N2O5
Molecular Weight430.46 g/mol
Exact Mass430.15
IUPAC NameN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1OC
InChIInChI=1S/C25H22N2O5/c1-30-20-13-12-17(14-21(20)31-2)24(28)27-23-22(26-15-16-8-4-3-5-9-16)18-10-6-7-11-19(18)32-25(23)29/h3-14,26H,15H2,1-2H3,(H,27,28)
InChIKeySXWQGVPVCHLPBI-UHFFFAOYSA-N
XLogP4.67
TPSA89.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide
CID 17252005
N-[4-(benzylamino)-2-oxochromen-3-yl]benzamide
CID 17251986
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide
CID 50778708
N-[4-(benzylamino)-2-oxochromen-3-yl]-2-(3-methoxyphenyl)acetamide
CID 17251997
1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 50763402
3-bromo-N-(4-hydroxy-2-oxochromen-3-yl)-4-methoxybenzamide
CID 54723746
N-[4-(ethylamino)-2-oxochromen-3-yl]-2-methoxybenzamide
CID 22432408
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 50762055
N-[[4-(benzylamino)-4-oxobutan-2-ylidene]amino]-3,4-dimethoxybenzamide
CID 3130009
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
1-[4-(cyclopentylamino)-2-oxochromen-3-yl]-3-(3,4-dimethoxyphenyl)urea
CID 35397241
1-(2-methoxy-5-methylphenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 50762086

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide (CID 17252009) is N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc1OC.
What is the InChIKey of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide?
The InChIKey is SXWQGVPVCHLPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O5/c1-30-20-13-12-17(14-21(20)31-2)24(28)27-23-22(26-15-16-8-4-3-5-9-16)18-10-6-7-11-19(18)32-25(23)29/h3-14,26H,15H2,1-2H3,(H,27,28).
What are the key properties of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide?
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide has a molecular weight of 430.46 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 17252009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).