N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide

C26H24N2O6 — CID 17252005

IUPACN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C26H24N2O6/c1-31-20-13-17(14-21(32-2)24(20)33-3)25(29)28-23-22(27-15-16-9-5-4-6-10-16)18-11-7-8-12-19(18)34-26(23)30/h4-14,27H,15H2,1-3H3,(H,28,29)
InChIKeyXULZXVCOSREQLV-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.68
Rot. Bonds8

About N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide

N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide (PubChem CID 17252005) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide
PubChem CID17252005
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC NameN-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc(OC)c1OC
InChIInChI=1S/C26H24N2O6/c1-31-20-13-17(14-21(32-2)24(20)33-3)25(29)28-23-22(27-15-16-9-5-4-6-10-16)18-11-7-8-12-19(18)34-26(23)30/h4-14,27H,15H2,1-3H3,(H,28,29)
InChIKeyXULZXVCOSREQLV-UHFFFAOYSA-N
XLogP4.68
TPSA99.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-dimethoxybenzamide
CID 17252009
N-[4-(benzylamino)-2-oxochromen-3-yl]benzamide
CID 17251986
N-[4-(benzylamino)-2-oxochromen-3-yl]-2-(3-methoxyphenyl)acetamide
CID 17251997
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4-dimethoxybenzenesulfonamide
CID 50778708
1-[4-(benzylamino)-2-oxochromen-3-yl]-3-(4-ethoxyphenyl)urea
CID 50763402
ethyl 3-[(3,4,5-trimethoxybenzoyl)amino]-1-benzofuran-2-carboxylate
CID 7117039
N-[4-(ethylamino)-2-oxochromen-3-yl]-2-methoxybenzamide
CID 22432408
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 50762055
3,4,5-trimethoxy-N-[2-(4-methoxybenzoyl)-1-benzofuran-3-yl]benzamide
CID 3445711
3,4,5-trimethoxy-N-(9-oxoxanthen-3-yl)benzamide
CID 4894452
ethyl 4-(benzylamino)-2-oxochromene-3-carboxylate
CID 170872042
N-benzyl-3-bromo-4,5-dimethoxybenzamide
CID 1008056

Frequently Asked Questions

What is the IUPAC name of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide (CID 17252005) is N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2c(NCc3ccccc3)c3ccccc3oc2=O)cc(OC)c1OC.
What is the InChIKey of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is XULZXVCOSREQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-31-20-13-17(14-21(32-2)24(20)33-3)25(29)28-23-22(27-15-16-9-5-4-6-10-16)18-11-7-8-12-19(18)34-26(23)30/h4-14,27H,15H2,1-3H3,(H,28,29).
What are the key properties of N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide?
N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 460.49 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzylamino)-2-oxochromen-3-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 17252005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).