[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C22H26N5O3+ — CID 135808191

IUPAC[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H25N5O3/c1-4-27(13-19-24-18-8-6-5-7-17(18)21(29)25-19)14-20(28)23-16-11-9-15(10-12-16)22(30)26(2)3/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,25,29)/p+1
InChIKeyJFPJUZKEZFIXDJ-UHFFFAOYSA-O
MW408.48 g/mol
LogP0.67
Rot. Bonds7

About [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135808191) has the molecular formula C22H26N5O3+ and a molecular weight of 408.48 g/mol. Its IUPAC name is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
PubChem CID135808191
Molecular FormulaC22H26N5O3+
Molecular Weight408.48 g/mol
Exact Mass408.20
IUPAC Name[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
SMILESCC[NH+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C22H25N5O3/c1-4-27(13-19-24-18-8-6-5-7-17(18)21(29)25-19)14-20(28)23-16-11-9-15(10-12-16)22(30)26(2)3/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,25,29)/p+1
InChIKeyJFPJUZKEZFIXDJ-UHFFFAOYSA-O
XLogP0.67
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium with MolForge

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Related Compounds

ethyl-[2-(2-ethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808183
ethyl-[2-(3-methoxyanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808785
ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]-[[4-(phenylcarbamoyl)phenyl]methyl]azanium
CID 135808249
ethyl-[2-(2-methylpropylcarbamoylamino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808155
ethyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808099
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808343
ethyl-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808327
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809389
N,N-dimethyl-4-[[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]methyl]benzamide
CID 137300676
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135808225
[2-[[(1S,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135830018
[2-(3-acetylanilino)-2-oxoethyl]-(2-methoxyethyl)-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
CID 135809335

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The IUPAC name of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135808191) is [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.
What is the SMILES notation for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The canonical SMILES for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[NH+](CC(=O)Nc1ccc(C(=O)N(C)C)cc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
The InChIKey is JFPJUZKEZFIXDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O3/c1-4-27(13-19-24-18-8-6-5-7-17(18)21(29)25-19)14-20(28)23-16-11-9-15(10-12-16)22(30)26(2)3/h5-12H,4,13-14H2,1-3H3,(H,23,28)(H,24,25,29)/p+1.
What are the key properties of [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 408.48 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135808191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).