3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one

C21H24Cl2N4O — CID 23791451

IUPAC3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one
SMILES[H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN(CC)CC
InChIInChI=1S/C21H24Cl2N4O/c1-3-25(4-2)11-12-26-19-8-6-5-7-16(19)20(28)27(21(26)24)14-15-9-10-17(22)18(23)13-15/h5-10,13,24H,3-4,11-12,14H2,1-2H3/b24-21-
InChIKeyYHLWBKZPHDSDFP-FLFQWRMESA-N
MW419.36 g/mol
LogP3.98
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one

3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one (PubChem CID 23791451) has the molecular formula C21H24Cl2N4O and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one
PubChem CID23791451
Molecular FormulaC21H24Cl2N4O
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one
SMILES[H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN(CC)CC
InChIInChI=1S/C21H24Cl2N4O/c1-3-25(4-2)11-12-26-19-8-6-5-7-16(19)20(28)27(21(26)24)14-15-9-10-17(22)18(23)13-15/h5-10,13,24H,3-4,11-12,14H2,1-2H3/b24-21-
InChIKeyYHLWBKZPHDSDFP-FLFQWRMESA-N
XLogP3.98
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one
CID 23856270
(1S)-1-(3,4-dichlorophenyl)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]ethanol
CID 1121224
N,N-diethyl-2-[2-imino-3-[(4-phenylphenyl)methyl]benzimidazol-1-yl]ethanamine
CID 91972354
1-[(3,4-dichlorophenyl)methyl]-3-methylbenzimidazol-2-imine;hydrobromide
CID 163329419
3-[(3,4-dichlorophenyl)methyl]-1-propan-2-ylquinazoline-2,4-dione
CID 57069441
N,N-diethyl-2-[2-imino-3-(2-methoxyethyl)benzimidazol-1-yl]ethanamine
CID 3708981
3-chloro-10-[2-(diethylamino)ethyl]acridin-9-one
CID 24991794
1-[3-(4-chlorophenoxy)propyl]-3-[(3,4-dichlorophenyl)methyl]benzimidazol-2-imine
CID 17272687
5,7-bis[2-(diethylamino)ethyl]indolo[2,3-c]quinolin-6-one
CID 21445442
1-[(3,4-dichlorophenyl)methyl]-2-methylindole-3-carbaldehyde
CID 879291
3-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 17159912
(1R)-2-[3-[2-(diethylamino)ethyl]-2-iminobenzimidazol-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 1002768

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one (CID 23791451) is 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one is [H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN(CC)CC.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one?
The InChIKey is YHLWBKZPHDSDFP-FLFQWRMESA-N. The full InChI is InChI=1S/C21H24Cl2N4O/c1-3-25(4-2)11-12-26-19-8-6-5-7-16(19)20(28)27(21(26)24)14-15-9-10-17(22)18(23)13-15/h5-10,13,24H,3-4,11-12,14H2,1-2H3/b24-21-.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one?
3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one has a molecular weight of 419.36 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl]-1-[2-(diethylamino)ethyl]-2-iminoquinazolin-4-one is sourced from PubChem (CID 23791451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).