N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

C22H22N6O2 — CID 55462322

IUPACN-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H22N6O2/c1-16(17-7-9-18(10-8-17)28-14-23-13-25-28)26(2)21(29)11-12-27-15-24-20-6-4-3-5-19(20)22(27)30/h3-10,13-16H,11-12H2,1-2H3
InChIKeyIEEJJXIMIIUAPO-UHFFFAOYSA-N
MW402.46 g/mol
LogP2.59
Rot. Bonds6

About N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide

N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (PubChem CID 55462322) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound NameN-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
PubChem CID55462322
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC NameN-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
SMILESCC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CCn1cnc2ccccc2c1=O
InChIInChI=1S/C22H22N6O2/c1-16(17-7-9-18(10-8-17)28-14-23-13-25-28)26(2)21(29)11-12-27-15-24-20-6-4-3-5-19(20)22(27)30/h3-10,13-16H,11-12H2,1-2H3
InChIKeyIEEJJXIMIIUAPO-UHFFFAOYSA-N
XLogP2.59
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(6-fluoro-4-oxoquinazolin-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 46587408
N-methyl-4-oxo-4-phenyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9471078
2-(2,4-dimethylquinolin-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 42888725
2-[acetyl(methyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 94092125
4-(2-ethoxyphenoxy)-N-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 9470954
N-methyl-2-(2-oxoquinoxalin-1-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808719
N-methyl-N-(2-methylpropyl)-3-(4-oxoquinazolin-3-yl)propanamide
CID 134058897
2-(1H-indol-3-yl)-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 17465883
2-(2-chlorophenyl)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9471057
2-(2-methoxyphenoxy)-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 9470980
N-methyl-4-(3-methylphenoxy)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]butanamide
CID 51201707
N-methyl-3-pyridin-3-yl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide
CID 40717649

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The IUPAC name of N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide (CID 55462322) is N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The canonical SMILES for N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is CC(c1ccc(-n2cncn2)cc1)N(C)C(=O)CCn1cnc2ccccc2c1=O.
What is the InChIKey of N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
The InChIKey is IEEJJXIMIIUAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-16(17-7-9-18(10-8-17)28-14-23-13-25-28)26(2)21(29)11-12-27-15-24-20-6-4-3-5-19(20)22(27)30/h3-10,13-16H,11-12H2,1-2H3.
What are the key properties of N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide?
N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide has a molecular weight of 402.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-oxoquinazolin-3-yl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 55462322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).