2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide

C21H25N5O3 — CID 46224974

IUPAC2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCCN1C(N(C)C)=Nc2ccccc2C1CC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N5O3/c1-4-25-19(17-7-5-6-8-18(17)23-21(25)24(2)3)13-20(27)22-14-15-9-11-16(12-10-15)26(28)29/h5-12,19H,4,13-14H2,1-3H3,(H,22,27)
InChIKeyPGVFYNBHHLZSPV-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.23
Rot. Bonds6

About 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide

2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide (PubChem CID 46224974) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
PubChem CID46224974
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide
SMILESCCN1C(N(C)C)=Nc2ccccc2C1CC(=O)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H25N5O3/c1-4-25-19(17-7-5-6-8-18(17)23-21(25)24(2)3)13-20(27)22-14-15-9-11-16(12-10-15)26(28)29/h5-12,19H,4,13-14H2,1-3H3,(H,22,27)
InChIKeyPGVFYNBHHLZSPV-UHFFFAOYSA-N
XLogP3.23
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide (CID 46224974) is 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide is CCN1C(N(C)C)=Nc2ccccc2C1CC(=O)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
The InChIKey is PGVFYNBHHLZSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-25-19(17-7-5-6-8-18(17)23-21(25)24(2)3)13-20(27)22-14-15-9-11-16(12-10-15)26(28)29/h5-12,19H,4,13-14H2,1-3H3,(H,22,27).
What are the key properties of 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide?
2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide has a molecular weight of 395.46 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)-3-ethyl-4H-quinazolin-4-yl]-N-[(4-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 46224974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).