4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide

C23H27N3O5 — CID 55908483

IUPAC4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCCOc3ccccc3C)c(=O)c2cc1OC
InChIInChI=1S/C23H27N3O5/c1-16-7-4-5-8-19(16)31-12-10-24-22(27)9-6-11-26-15-25-18-14-21(30-3)20(29-2)13-17(18)23(26)28/h4-5,7-8,13-15H,6,9-12H2,1-3H3,(H,24,27)
InChIKeyXELUMNMWQKVTON-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.70
Rot. Bonds10

About 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide (PubChem CID 55908483) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide
PubChem CID55908483
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide
SMILESCOc1cc2ncn(CCCC(=O)NCCOc3ccccc3C)c(=O)c2cc1OC
InChIInChI=1S/C23H27N3O5/c1-16-7-4-5-8-19(16)31-12-10-24-22(27)9-6-11-26-15-25-18-14-21(30-3)20(29-2)13-17(18)23(26)28/h4-5,7-8,13-15H,6,9-12H2,1-3H3,(H,24,27)
InChIKeyXELUMNMWQKVTON-UHFFFAOYSA-N
XLogP2.70
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2-diphenylethyl)butanamide
CID 46461895
N-[2-(4-benzylpiperazin-1-yl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 55522180
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N'-(2-phenylacetyl)butanehydrazide
CID 46520770
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]butanamide
CID 46666783
N-[2-(4-tert-butylphenyl)ethyl]-4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanamide
CID 46442118
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(2,2,2-trifluoroethyl)butanamide
CID 51276831
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]butanamide
CID 46529832
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(1-phenylethyl)butanamide
CID 46657700
N-[2-(2-methoxyphenyl)ethyl]-4-(4-oxoquinazolin-3-yl)butanamide
CID 34032078
(2,3,6-trimethylphenyl) 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)butanoate
CID 51476992
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 39378134
3-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-(3-methyl-2-pyridinyl)propanamide
CID 45493274

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide?
The IUPAC name of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide (CID 55908483) is 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide.
What is the SMILES notation for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide?
The canonical SMILES for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide is COc1cc2ncn(CCCC(=O)NCCOc3ccccc3C)c(=O)c2cc1OC.
What is the InChIKey of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide?
The InChIKey is XELUMNMWQKVTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-16-7-4-5-8-19(16)31-12-10-24-22(27)9-6-11-26-15-25-18-14-21(30-3)20(29-2)13-17(18)23(26)28/h4-5,7-8,13-15H,6,9-12H2,1-3H3,(H,24,27).
What are the key properties of 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide?
4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide has a molecular weight of 425.49 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-4-oxoquinazolin-3-yl)-N-[2-(2-methylphenoxy)ethyl]butanamide is sourced from PubChem (CID 55908483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).