N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide

C21H22N4O6 — CID 55400060

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C21H22N4O6/c1-4-23(11-14-5-8-18(30-2)19(9-14)31-3)20(26)12-24-13-22-17-7-6-15(25(28)29)10-16(17)21(24)27/h5-10,13H,4,11-12H2,1-3H3
InChIKeyKJLBGJUAJHNHPL-UHFFFAOYSA-N
MW426.43 g/mol
LogP2.37
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 55400060) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID55400060
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESCCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O
InChIInChI=1S/C21H22N4O6/c1-4-23(11-14-5-8-18(30-2)19(9-14)31-3)20(26)12-24-13-22-17-7-6-15(25(28)29)10-16(17)21(24)27/h5-10,13H,4,11-12H2,1-3H3
InChIKeyKJLBGJUAJHNHPL-UHFFFAOYSA-N
XLogP2.37
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-fluoro-4-oxoquinazolin-3-yl)acetamide
CID 30840588
N-ethyl-N-[(3-fluorophenyl)methyl]-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide
CID 51215358
N-[(3,4-dimethoxyphenyl)methyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 46584153
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-[1-(2-nitrophenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46426367
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-(4-oxoquinazolin-3-yl)propanamide
CID 51272719
2-(6-nitro-4-oxoquinazolin-3-yl)acetic acid
CID 2476040
N-[(3,4-dimethoxyphenyl)methyl]-2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-ethylacetamide
CID 8576731
2-(6-chloro-4-oxoquinazolin-3-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylacetamide
CID 7488484
ethyl N-[2-(6-nitro-4-oxoquinazolin-3-yl)acetyl]carbamate
CID 7227310
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methylacetamide
CID 55578791
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-nitrobenzamide
CID 28546320
2-(6-fluoro-4-oxoquinazolin-3-yl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 55582449

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide (CID 55400060) is N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide is CCN(Cc1ccc(OC)c(OC)c1)C(=O)Cn1cnc2ccc([N+](=O)[O-])cc2c1=O.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is KJLBGJUAJHNHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-4-23(11-14-5-8-18(30-2)19(9-14)31-3)20(26)12-24-13-22-17-7-6-15(25(28)29)10-16(17)21(24)27/h5-10,13H,4,11-12H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 426.43 g/mol, XLogP of 2.37, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-2-(6-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 55400060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).