methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate

C22H23N3O4 — CID 135915704

IUPACmethyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C22H23N3O4/c1-25(14-15-10-12-16(13-11-15)22(28)29-2)20(26)9-5-8-19-23-18-7-4-3-6-17(18)21(27)24-19/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,23,24,27)
InChIKeyAEUNURDLWAIBPM-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.69
Rot. Bonds7

About methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate

methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate (PubChem CID 135915704) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate
PubChem CID135915704
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Namemethyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C22H23N3O4/c1-25(14-15-10-12-16(13-11-15)22(28)29-2)20(26)9-5-8-19-23-18-7-4-3-6-17(18)21(27)24-19/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,23,24,27)
InChIKeyAEUNURDLWAIBPM-UHFFFAOYSA-N
XLogP2.69
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137308282
N-methyl-4-(4-oxo-3H-quinazolin-2-yl)-N-(2-phenoxyethyl)butanamide
CID 135976954
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137278099
methyl 2-methyl-5-[[methyl-[3-(4-oxo-3H-quinazolin-2-yl)propanoyl]amino]methyl]furan-3-carboxylate
CID 166181806
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 135972244
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 135711264
4-(4-oxo-3H-quinazolin-2-yl)-N,N-bis(prop-2-enyl)butanamide
CID 137306035
N-(1-aminopropan-2-yl)-N-methyl-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137122484
N,N-dimethyl-4-[[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]methyl]benzamide
CID 137300676
N-(2-methoxy-2-phenylethyl)-4-(4-oxo-3H-quinazolin-2-yl)butanamide
CID 137303290
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-(4-oxo-3H-quinazolin-2-yl)propanamide
CID 137258780
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 3-(4-oxo-3H-quinazolin-2-yl)propanoate
CID 135831692

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate (CID 135915704) is methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(C)C(=O)CCCc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate?
The InChIKey is AEUNURDLWAIBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25(14-15-10-12-16(13-11-15)22(28)29-2)20(26)9-5-8-19-23-18-7-4-3-6-17(18)21(27)24-19/h3-4,6-7,10-13H,5,8-9,14H2,1-2H3,(H,23,24,27).
What are the key properties of methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate?
methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate has a molecular weight of 393.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl-[4-(4-oxo-3H-quinazolin-2-yl)butanoyl]amino]methyl]benzoate is sourced from PubChem (CID 135915704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).