2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide

C22H23ClN4O5 — CID 42711720

IUPAC2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
SMILESCCn1c(C(C)N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C22H23ClN4O5/c1-4-25-20(24-19-8-6-5-7-17(19)22(25)29)14(2)26(11-12-32-3)21(28)16-10-9-15(27(30)31)13-18(16)23/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyCCVBJFYFGFTTCA-UHFFFAOYSA-N
MW458.90 g/mol
LogP3.83
Rot. Bonds8

About 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide

2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide (PubChem CID 42711720) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
PubChem CID42711720
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
IUPAC Name2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide
SMILESCCn1c(C(C)N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2ccccc2c1=O
InChIInChI=1S/C22H23ClN4O5/c1-4-25-20(24-19-8-6-5-7-17(19)22(25)29)14(2)26(11-12-32-3)21(28)16-10-9-15(27(30)31)13-18(16)23/h5-10,13-14H,4,11-12H2,1-3H3
InChIKeyCCVBJFYFGFTTCA-UHFFFAOYSA-N
XLogP3.83
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-benzyl-2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-4-nitrobenzamide
CID 42712049
2-chloro-N-(3-methoxypropyl)-N-[1-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
CID 3296835
3,4-dichloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-methoxypropyl)benzamide
CID 42729100
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methylpropyl)-4-nitrobenzamide
CID 42711616
N-benzyl-2-chloro-N-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-4-nitrobenzamide
CID 42723340
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 42711727
3,4-dichloro-N-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)benzamide
CID 42712390
1-[1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-1-(2-methoxyethyl)-3-phenylurea
CID 42713023
N-butyl-4-nitro-N-[1-(4-oxo-3-propylquinazolin-2-yl)ethyl]benzamide
CID 42713290
methyl 3-[2-[1-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]ethyl]-4-oxoquinazolin-3-yl]propanoate
CID 42725686
(E)-N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-3-(4-nitrophenyl)prop-2-enamide
CID 42713797
N-ethyl-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]naphthalene-1-carboxamide
CID 42711742

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide (CID 42711720) is 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide is CCn1c(C(C)N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2Cl)nc2ccccc2c1=O.
What is the InChIKey of 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide?
The InChIKey is CCVBJFYFGFTTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O5/c1-4-25-20(24-19-8-6-5-7-17(19)22(25)29)14(2)26(11-12-32-3)21(28)16-10-9-15(27(30)31)13-18(16)23/h5-10,13-14H,4,11-12H2,1-3H3.
What are the key properties of 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide?
2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide has a molecular weight of 458.90 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(2-methoxyethyl)-4-nitrobenzamide is sourced from PubChem (CID 42711720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).