N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide

C21H22N4O4 — CID 135629300

IUPACN-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1ccc(C(=O)N(C)CCCNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N4O4/c1-25(21(28)14-8-10-15(29-2)11-9-14)13-5-12-22-20(27)18-23-17-7-4-3-6-16(17)19(26)24-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyULJZLMJMADVMCP-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.82
Rot. Bonds7

About N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide

N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135629300) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135629300
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCOc1ccc(C(=O)N(C)CCCNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C21H22N4O4/c1-25(21(28)14-8-10-15(29-2)11-9-14)13-5-12-22-20(27)18-23-17-7-4-3-6-16(17)19(26)24-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,22,27)(H,23,24,26)
InChIKeyULJZLMJMADVMCP-UHFFFAOYSA-N
XLogP1.82
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.82
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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Related Compounds

N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629295
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135638515
N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658274
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
4-methoxy-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 136767880
4-oxo-N-[3-(pyridine-3-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629201
N-[2-[(2,2-diphenylacetyl)amino]ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658789
N-[3-[(2-bromobenzoyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658213
4-oxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]-3H-quinazoline-2-carboxamide
CID 135658727
N-[3-[benzyl(thiophene-2-carbonyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629311
2-bromo-5-methoxy-N-[3-[(4-oxo-3H-quinazolin-2-yl)amino]propyl]benzamide
CID 137268380
N-[3-(benzenesulfonamido)propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629285

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135629300) is N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide is COc1ccc(C(=O)N(C)CCCNC(=O)c2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is ULJZLMJMADVMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-25(21(28)14-8-10-15(29-2)11-9-14)13-5-12-22-20(27)18-23-17-7-4-3-6-16(17)19(26)24-18/h3-4,6-11H,5,12-13H2,1-2H3,(H,22,27)(H,23,24,26).
What are the key properties of N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135629300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).