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

C20H19ClN4O3 — CID 135629295

IUPACN-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCN(CCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN4O3/c1-25(20(28)13-6-4-7-14(21)12-13)11-5-10-22-19(27)17-23-16-9-3-2-8-15(16)18(26)24-17/h2-4,6-9,12H,5,10-11H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyHQYXNNKOQNKRHC-UHFFFAOYSA-N
MW398.85 g/mol
LogP2.47
Rot. Bonds6

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

N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide (PubChem CID 135629295) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
PubChem CID135629295
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC NameN-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
SMILESCN(CCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C20H19ClN4O3/c1-25(20(28)13-6-4-7-14(21)12-13)11-5-10-22-19(27)17-23-16-9-3-2-8-15(16)18(26)24-17/h2-4,6-9,12H,5,10-11H2,1H3,(H,22,27)(H,23,24,26)
InChIKeyHQYXNNKOQNKRHC-UHFFFAOYSA-N
XLogP2.47
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 52.47
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-[methyl-(2-phenylacetyl)amino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135658274
3-chloro-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135570413
N-(2-aminoethyl)-4-oxo-3H-quinazoline-2-carboxamide
CID 135629189
4-oxo-N-[3-(pyridine-3-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629201
3-chloro-N-(2-methoxyethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135722249
N-(6-aminohexyl)-3-chloro-N-[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
CID 135619403
6-[(3-chlorobenzoyl)-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]amino]hexylazanium
CID 135619400
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
4-oxo-N-[3-(thiophene-2-carbonylamino)propyl]-3H-quinazoline-2-carboxamide
CID 135629197

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The IUPAC name of N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide (CID 135629295) is N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The canonical SMILES for N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide is CN(CCCNC(=O)c1nc2ccccc2c(=O)[nH]1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
The InChIKey is HQYXNNKOQNKRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O3/c1-25(20(28)13-6-4-7-14(21)12-13)11-5-10-22-19(27)17-23-16-9-3-2-8-15(16)18(26)24-17/h2-4,6-9,12H,5,10-11H2,1H3,(H,22,27)(H,23,24,26).
What are the key properties of N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide?
N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide has a molecular weight of 398.85 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorobenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide is sourced from PubChem (CID 135629295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).