N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

C18H15ClN4O4 — CID 2083085

IUPACN-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O4/c19-13-3-1-12(2-4-13)7-8-20-17(24)10-22-11-21-16-9-14(23(26)27)5-6-15(16)18(22)25/h1-6,9,11H,7-8,10H2,(H,20,24)
InChIKeyQXNFKCGDBDQXAS-UHFFFAOYSA-N
MW386.80 g/mol
LogP2.32
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide

N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (PubChem CID 2083085) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
PubChem CID2083085
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide
SMILESO=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4O4/c19-13-3-1-12(2-4-13)7-8-20-17(24)10-22-11-21-16-9-14(23(26)27)5-6-15(16)18(22)25/h1-6,9,11H,7-8,10H2,(H,20,24)
InChIKeyQXNFKCGDBDQXAS-UHFFFAOYSA-N
XLogP2.32
TPSA107.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 52.32
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 N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide (CID 2083085) is N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is O=C(Cn1cnc2cc([N+](=O)[O-])ccc2c1=O)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
The InChIKey is QXNFKCGDBDQXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c19-13-3-1-12(2-4-13)7-8-20-17(24)10-22-11-21-16-9-14(23(26)27)5-6-15(16)18(22)25/h1-6,9,11H,7-8,10H2,(H,20,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide has a molecular weight of 386.80 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-(7-nitro-4-oxoquinazolin-3-yl)acetamide is sourced from PubChem (CID 2083085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).