N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide

C20H19ClN4O5 — CID 135962441

IUPACN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN4O5/c1-2-9-24(19(26)12-30-17-6-4-3-5-16(17)25(28)29)11-18-22-15-10-13(21)7-8-14(15)20(27)23-18/h3-8,10H,2,9,11-12H2,1H3,(H,22,23,27)
InChIKeyPBXGFMYIITUEQN-UHFFFAOYSA-N
MW430.85 g/mol
LogP3.30
Rot. Bonds8

About N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide (PubChem CID 135962441) has the molecular formula C20H19ClN4O5 and a molecular weight of 430.85 g/mol. Its IUPAC name is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide.

Molecular Properties

Compound NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide
PubChem CID135962441
Molecular FormulaC20H19ClN4O5
Molecular Weight430.85 g/mol
Exact Mass430.10
IUPAC NameN-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide
SMILESCCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19ClN4O5/c1-2-9-24(19(26)12-30-17-6-4-3-5-16(17)25(28)29)11-18-22-15-10-13(21)7-8-14(15)20(27)23-18/h3-8,10H,2,9,11-12H2,1H3,(H,22,23,27)
InChIKeyPBXGFMYIITUEQN-UHFFFAOYSA-N
XLogP3.30
TPSA118.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.85
LogP ≤ 53.30
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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Related Compounds

N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-methylphenoxy)-N-propylacetamide
CID 135875163
2-(2-bromo-4-chlorophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylacetamide
CID 135875145
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(methylamino)-N-propylacetamide;hydrochloride
CID 137131264
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-naphthalen-2-yl-N-propylacetamide
CID 135962407
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2,6-dimethylphenoxy)-N-ethylacetamide
CID 135875142
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(3-chlorophenoxy)-N-ethylacetamide
CID 135875144
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3,5-dimethoxy-4-methyl-N-propylbenzamide
CID 135962428
2-(4-bromo-2-fluorophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-ethylacetamide
CID 135875187
N-[4-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl-propylamino]-4-oxobutyl]benzamide
CID 137294577
4-(3-bromophenoxy)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylbutanamide
CID 136959720
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-3-(3-methoxyphenyl)-N-propylpropanamide
CID 137285448
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-N-propylacetamide
CID 135962394

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide?
The IUPAC name of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide (CID 135962441) is N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide.
What is the SMILES notation for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide?
The canonical SMILES for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide is CCCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide?
The InChIKey is PBXGFMYIITUEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5/c1-2-9-24(19(26)12-30-17-6-4-3-5-16(17)25(28)29)11-18-22-15-10-13(21)7-8-14(15)20(27)23-18/h3-8,10H,2,9,11-12H2,1H3,(H,22,23,27).
What are the key properties of N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide?
N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide has a molecular weight of 430.85 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl]-2-(2-nitrophenoxy)-N-propylacetamide is sourced from PubChem (CID 135962441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).