2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide

C22H17N5O5 — CID 155524555

IUPAC2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide
SMILESCOc1ccccc1C(=O)Nc1cccc(Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)c1
InChIInChI=1S/C22H17N5O5/c1-32-18-8-3-2-7-15(18)21(28)26-14-6-4-5-13(11-14)25-16-9-10-17(27(30)31)20-19(16)22(29)24-12-23-20/h2-12,25H,1H3,(H,26,28)(H,23,24,29)
InChIKeyJEWLWPVBMFIICX-UHFFFAOYSA-N
MW431.41 g/mol
LogP3.84
Rot. Bonds6

About 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide

2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide (PubChem CID 155524555) has the molecular formula C22H17N5O5 and a molecular weight of 431.41 g/mol. Its IUPAC name is 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide
PubChem CID155524555
Molecular FormulaC22H17N5O5
Molecular Weight431.41 g/mol
Exact Mass431.12
IUPAC Name2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide
SMILESCOc1ccccc1C(=O)Nc1cccc(Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)c1
InChIInChI=1S/C22H17N5O5/c1-32-18-8-3-2-7-15(18)21(28)26-14-6-4-5-13(11-14)25-16-9-10-17(27(30)31)20-19(16)22(29)24-12-23-20/h2-12,25H,1H3,(H,26,28)(H,23,24,29)
InChIKeyJEWLWPVBMFIICX-UHFFFAOYSA-N
XLogP3.84
TPSA139.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.84
H-Bond Donors ≤ 53
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

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CID 112988294
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2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-[3-[(2,6-dimethoxybenzoyl)amino]-4-nitrophenyl]-2,6-dimethoxybenzamide
CID 4100835
2-methoxy-N-(3-nitro-4-piperazin-1-ylphenyl)benzamide
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2-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 38397232
2-methoxy-N-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]benzamide
CID 108933228
N-[6-(3-acetylanilino)-3-pyridinyl]-2-methoxybenzamide
CID 113020316
methyl 2-[(4-methoxy-3-nitrophenyl)carbamoyl]benzoate
CID 108785557
4-anilino-N-(3,4-dimethoxyphenyl)-3-nitrobenzamide
CID 27537881
N-[3-[(2-methoxybenzoyl)amino]phenyl]-5-propan-2-yl-1H-pyrazole-4-carboxamide
CID 46995504
2-(2-methoxyethoxy)-N-(4-methyl-3-nitrophenyl)benzamide
CID 60567354

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide?
The IUPAC name of 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide (CID 155524555) is 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide?
The canonical SMILES for 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide is COc1ccccc1C(=O)Nc1cccc(Nc2ccc([N+](=O)[O-])c3nc[nH]c(=O)c23)c1.
What is the InChIKey of 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide?
The InChIKey is JEWLWPVBMFIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O5/c1-32-18-8-3-2-7-15(18)21(28)26-14-6-4-5-13(11-14)25-16-9-10-17(27(30)31)20-19(16)22(29)24-12-23-20/h2-12,25H,1H3,(H,26,28)(H,23,24,29).
What are the key properties of 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide?
2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide has a molecular weight of 431.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[3-[(8-nitro-4-oxo-3H-quinazolin-5-yl)amino]phenyl]benzamide is sourced from PubChem (CID 155524555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).