N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

C23H29ClN4O3 — CID 4531843

IUPACN-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCCCN(C)CCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O3/c1-3-4-15-27(2)16-7-14-25-21(29)23(31)19-8-5-6-9-20(19)26-22(30)28(23)18-12-10-17(24)11-13-18/h5-6,8-13,31H,3-4,7,14-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyNZDSMFKKPRVUTA-UHFFFAOYSA-N
MW444.96 g/mol
LogP3.78
Rot. Bonds9

About N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide

N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (PubChem CID 4531843) has the molecular formula C23H29ClN4O3 and a molecular weight of 444.96 g/mol. Its IUPAC name is N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
PubChem CID4531843
Molecular FormulaC23H29ClN4O3
Molecular Weight444.96 g/mol
Exact Mass444.19
IUPAC NameN-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide
SMILESCCCCN(C)CCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O3/c1-3-4-15-27(2)16-7-14-25-21(29)23(31)19-8-5-6-9-20(19)26-22(30)28(23)18-12-10-17(24)11-13-18/h5-6,8-13,31H,3-4,7,14-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyNZDSMFKKPRVUTA-UHFFFAOYSA-N
XLogP3.78
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.96
LogP ≤ 53.78
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 N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The IUPAC name of N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide (CID 4531843) is N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide.
What is the SMILES notation for N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The canonical SMILES for N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is CCCCN(C)CCCNC(=O)C1(O)c2ccccc2NC(=O)N1c1ccc(Cl)cc1.
What is the InChIKey of N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
The InChIKey is NZDSMFKKPRVUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3/c1-3-4-15-27(2)16-7-14-25-21(29)23(31)19-8-5-6-9-20(19)26-22(30)28(23)18-12-10-17(24)11-13-18/h5-6,8-13,31H,3-4,7,14-16H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide?
N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide has a molecular weight of 444.96 g/mol, XLogP of 3.78, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[butyl(methyl)amino]propyl]-3-(4-chlorophenyl)-4-hydroxy-2-oxo-1H-quinazoline-4-carboxamide is sourced from PubChem (CID 4531843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).