4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide

C23H26N4O4 — CID 135625077

IUPAC4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H26N4O4/c1-3-4-13-31-17-11-9-16(10-12-17)22(29)24-14-21(28)27(2)15-20-25-19-8-6-5-7-18(19)23(30)26-20/h5-12H,3-4,13-15H2,1-2H3,(H,24,29)(H,25,26,30)
InChIKeyMOQQMJDNRPXSMR-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.49
Rot. Bonds9

About 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide

4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide (PubChem CID 135625077) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
PubChem CID135625077
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide
SMILESCCCCOc1ccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C23H26N4O4/c1-3-4-13-31-17-11-9-16(10-12-17)22(29)24-14-21(28)27(2)15-20-25-19-8-6-5-7-18(19)23(30)26-20/h5-12H,3-4,13-15H2,1-2H3,(H,24,29)(H,25,26,30)
InChIKeyMOQQMJDNRPXSMR-UHFFFAOYSA-N
XLogP2.49
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The IUPAC name of 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide (CID 135625077) is 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide.
What is the SMILES notation for 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The canonical SMILES for 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide is CCCCOc1ccc(C(=O)NCC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide?
The InChIKey is MOQQMJDNRPXSMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-4-13-31-17-11-9-16(10-12-17)22(29)24-14-21(28)27(2)15-20-25-19-8-6-5-7-18(19)23(30)26-20/h5-12H,3-4,13-15H2,1-2H3,(H,24,29)(H,25,26,30).
What are the key properties of 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide?
4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide has a molecular weight of 422.49 g/mol, XLogP of 2.49, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-2-oxoethyl]benzamide is sourced from PubChem (CID 135625077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).