1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one

C14H17N3O2 — CID 139774660

IUPAC1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one
SMILESCCC(=O)N1C(=O)N(N=C(C)C)Cc2ccccc21
InChIInChI=1S/C14H17N3O2/c1-4-13(18)17-12-8-6-5-7-11(12)9-16(14(17)19)15-10(2)3/h5-8H,4,9H2,1-3H3
InChIKeyMFPQYACWHXJXDH-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.76
Rot. Bonds2

About 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one

1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one (PubChem CID 139774660) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one.

Molecular Properties

Compound Name1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one
PubChem CID139774660
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one
SMILESCCC(=O)N1C(=O)N(N=C(C)C)Cc2ccccc21
InChIInChI=1S/C14H17N3O2/c1-4-13(18)17-12-8-6-5-7-11(12)9-16(14(17)19)15-10(2)3/h5-8H,4,9H2,1-3H3
InChIKeyMFPQYACWHXJXDH-UHFFFAOYSA-N
XLogP2.76
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-3-[(E)-pyridin-3-ylmethylideneamino]-4H-quinazolin-2-one
CID 23110909
4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
3-(butan-2-ylideneamino)-1,4-dihydroquinazolin-2-one
CID 139774664
1,3-diethyl-4H-quinazolin-2-one
CID 22323562
1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 4048075
(2S)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704857
(2R)-2-methyl-1,5-di(propanoyl)-2,3-dihydro-1,5-benzodiazepin-4-one
CID 704856
5,5-dimethyl-1'-propanoylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 17383221
5-ethyl-1-(2-hydroxypropyl)-3,6-dihydro-2H-1,5-benzodiazocin-4-one
CID 70656620
1-(3-amino-2-hydroxypropyl)-3-methyl-4H-quinazolin-2-one
CID 82006279
1-propanoyl-2,3-dihydroquinolin-4-one
CID 14501442
3-chloro-1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-one
CID 606961

Frequently Asked Questions

What is the IUPAC name of 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one?
The IUPAC name of 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one (CID 139774660) is 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one.
What is the SMILES notation for 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one?
The canonical SMILES for 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one is CCC(=O)N1C(=O)N(N=C(C)C)Cc2ccccc21.
What is the InChIKey of 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one?
The InChIKey is MFPQYACWHXJXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-4-13(18)17-12-8-6-5-7-11(12)9-16(14(17)19)15-10(2)3/h5-8H,4,9H2,1-3H3.
What are the key properties of 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one?
1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one has a molecular weight of 259.31 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propanoyl-3-(propan-2-ylideneamino)-4H-quinazolin-2-one is sourced from PubChem (CID 139774660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).