N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide

C21H22N4O3 — CID 135658274

IUPACN-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCN(CCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccccc1
InChIInChI=1S/C21H22N4O3/c1-25(18(26)14-15-8-3-2-4-9-15)13-7-12-22-21(28)19-23-17-11-6-5-10-16(17)20(27)24-19/h2-6,8-11H,7,12-14H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyDXXSADQJKXSUMR-UHFFFAOYSA-N
MW378.43 g/mol
LogP1.74
Rot. Bonds7

About N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide

N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135658274) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135658274
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCN(CCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccccc1
InChIInChI=1S/C21H22N4O3/c1-25(18(26)14-15-8-3-2-4-9-15)13-7-12-22-21(28)19-23-17-11-6-5-10-16(17)20(27)24-19/h2-6,8-11H,7,12-14H2,1H3,(H,22,28)(H,23,24,27)
InChIKeyDXXSADQJKXSUMR-UHFFFAOYSA-N
XLogP1.74
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629300
N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629295
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
N-[3-[benzyl(thiophene-2-carbonyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629311
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
N-[3-(benzenesulfonamido)propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629285
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135638515
4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629197
4-oxo-N-[3-(pyridine-3-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629201
N-methyl-2-(4-methylphenyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
CID 135875449
N-(3-imidazol-1-ylpropyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135654270

Frequently Asked Questions

What is the IUPAC name of N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135658274) is N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide is CN(CCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C(=O)Cc1ccccc1.
What is the InChIKey of N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is DXXSADQJKXSUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-25(18(26)14-15-8-3-2-4-9-15)13-7-12-22-21(28)19-23-17-11-6-5-10-16(17)20(27)24-19/h2-6,8-11H,7,12-14H2,1H3,(H,22,28)(H,23,24,27).
What are the key properties of N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135658274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).