3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one

C21H22N4O2 — CID 166593604

IUPAC3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
SMILESCOc1ccc(/C=N/n2c(CN3CCCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O2/c1-27-17-10-8-16(9-11-17)14-22-25-20(15-24-12-4-5-13-24)23-19-7-3-2-6-18(19)21(25)26/h2-3,6-11,14H,4-5,12-13,15H2,1H3/b22-14+
InChIKeyDCJOWOQJNFNUDR-HYARGMPZSA-N
MW362.43 g/mol
LogP2.88
Rot. Bonds5

About 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one

3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one (PubChem CID 166593604) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
PubChem CID166593604
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
SMILESCOc1ccc(/C=N/n2c(CN3CCCC3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C21H22N4O2/c1-27-17-10-8-16(9-11-17)14-22-25-20(15-24-12-4-5-13-24)23-19-7-3-2-6-18(19)21(25)26/h2-3,6-11,14H,4-5,12-13,15H2,1H3/b22-14+
InChIKeyDCJOWOQJNFNUDR-HYARGMPZSA-N
XLogP2.88
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-methylphenyl)methylideneamino]-2-(morpholin-4-ylmethyl)quinazolin-4-one
CID 171364307
3-[(E)-benzylideneamino]-2-(bromomethyl)quinazolin-4-one
CID 25197636
3-(furan-3-ylmethylideneamino)-2-phenylquinazolin-4-one;3-[(4-methoxyphenyl)methylideneamino]-2-phenylquinazolin-4-one
CID 67601435
2-ethyl-3-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 136721174
3-[(3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 2643412
3-ethyl-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one
CID 92589760
2-propyl-3-[(3,4,5-trimethoxyphenyl)methylideneamino]quinazolin-4-one
CID 1387491
3-[(3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 2593639
2-phenyl-3-[(E)-(4-prop-2-enoxyphenyl)methylideneamino]quinazolin-4-one
CID 71566728
3-[[4-[(2S)-butan-2-yl]oxyphenyl]methylideneamino]-2-phenylquinazolin-4-one
CID 126411172
3-[(E)-[4-(4-chlorophenoxy)phenyl]methylideneamino]-2-methylquinazolin-4-one
CID 52915607
3-[(Z)-(4-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 5424130

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one?
The IUPAC name of 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one (CID 166593604) is 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one?
The canonical SMILES for 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one is COc1ccc(/C=N/n2c(CN3CCCC3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one?
The InChIKey is DCJOWOQJNFNUDR-HYARGMPZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-27-17-10-8-16(9-11-17)14-22-25-20(15-24-12-4-5-13-24)23-19-7-3-2-6-18(19)21(25)26/h2-3,6-11,14H,4-5,12-13,15H2,1H3/b22-14+.
What are the key properties of 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one?
3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one has a molecular weight of 362.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-methoxyphenyl)methylideneamino]-2-(pyrrolidin-1-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 166593604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).