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

C21H22N4O5 — CID 5176976

IUPACN-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
SMILESCOCCn1c(C(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O5/c1-13-8-9-15(12-18(13)25(28)29)20(26)22-14(2)19-23-17-7-5-4-6-16(17)21(27)24(19)10-11-30-3/h4-9,12,14H,10-11H2,1-3H3,(H,22,26)
InChIKeyJAAJFSIUQDPONN-UHFFFAOYSA-N
MW410.43 g/mol
LogP2.75
Rot. Bonds7

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

N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 5176976) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
PubChem CID5176976
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
SMILESCOCCn1c(C(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22N4O5/c1-13-8-9-15(12-18(13)25(28)29)20(26)22-14(2)19-23-17-7-5-4-6-16(17)21(27)24(19)10-11-30-3/h4-9,12,14H,10-11H2,1-3H3,(H,22,26)
InChIKeyJAAJFSIUQDPONN-UHFFFAOYSA-N
XLogP2.75
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.75
H-Bond Donors ≤ 51
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-[(1R)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(trifluoromethyl)benzamide
CID 7237096
3-(2-methoxyethyl)-2-[(1S)-1-(propylamino)ethyl]quinazolin-4-one
CID 7231165
2-[(1S)-1-(ethylamino)ethyl]-3-(2-methoxyethyl)quinazolin-4-one
CID 7493416
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-methylphenyl)urea
CID 7217124
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(3-methylphenyl)urea
CID 7296975
N-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]cyclopentanecarboxamide
CID 7347422
1-[2,6-di(propan-2-yl)phenyl]-3-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]urea
CID 4032310
1-[(1S)-1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-(4-propan-2-ylphenyl)urea
CID 7261145
1-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 3971646
N-[1-(3-ethyl-4-oxoquinazolin-2-yl)ethyl]-4-methyl-3-nitro-N-pentylbenzamide
CID 42716796
4-methyl-N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 112762357
2-[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7856965

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide (CID 5176976) is N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide is COCCn1c(C(C)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)nc2ccccc2c1=O.
What is the InChIKey of N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is JAAJFSIUQDPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13-8-9-15(12-18(13)25(28)29)20(26)22-14(2)19-23-17-7-5-4-6-16(17)21(27)24(19)10-11-30-3/h4-9,12,14H,10-11H2,1-3H3,(H,22,26).
What are the key properties of N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide?
N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 410.43 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 5176976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).