3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C20H22ClN3O4 — CID 4246372

IUPAC3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O4/c1-2-28-13-5-12-22-18(25)20(27)16-6-3-4-7-17(16)23-19(26)24(20)15-10-8-14(21)9-11-15/h3-4,6-11,27H,2,5,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyAMJMHDMKCBSBLD-UHFFFAOYSA-N
MW403.87 g/mol
LogP3.08
Rot. Bonds7

About 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4246372) has the molecular formula C20H22ClN3O4 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4246372
Molecular FormulaC20H22ClN3O4
Molecular Weight403.87 g/mol
Exact Mass403.13
IUPAC Name3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H22ClN3O4/c1-2-28-13-5-12-22-18(25)20(27)16-6-3-4-7-17(16)23-19(26)24(20)15-10-8-14(21)9-11-15/h3-4,6-11,27H,2,5,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyAMJMHDMKCBSBLD-UHFFFAOYSA-N
XLogP3.08
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4246372) is 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCOCCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is AMJMHDMKCBSBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4/c1-2-28-13-5-12-22-18(25)20(27)16-6-3-4-7-17(16)23-19(26)24(20)15-10-8-14(21)9-11-15/h3-4,6-11,27H,2,5,12-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 403.87 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4246372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).