3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one

C22H24Cl2N4O — CID 23856270

IUPAC3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one
SMILES[H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN1CCCCC1
InChIInChI=1S/C22H24Cl2N4O/c23-18-9-8-16(14-19(18)24)15-28-21(29)17-6-2-3-7-20(17)27(22(28)25)13-12-26-10-4-1-5-11-26/h2-3,6-9,14,25H,1,4-5,10-13,15H2/b25-22-
InChIKeyJTHVTYYPEZEQKS-LVWGJNHUSA-N
MW431.37 g/mol
LogP4.12
Rot. Bonds5

About 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one

3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one (PubChem CID 23856270) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one
PubChem CID23856270
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one
SMILES[H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN1CCCCC1
InChIInChI=1S/C22H24Cl2N4O/c23-18-9-8-16(14-19(18)24)15-28-21(29)17-6-2-3-7-20(17)27(22(28)25)13-12-26-10-4-1-5-11-26/h2-3,6-9,14,25H,1,4-5,10-13,15H2/b25-22-
InChIKeyJTHVTYYPEZEQKS-LVWGJNHUSA-N
XLogP4.12
TPSA54.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one with MolForge

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Related Compounds

2-(4-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 2807156
2-(3-Chlorophenyl)-1,2-dihydro-4(3H)-quinazolinone
CID 3117363
Cloperidone
CID 10675
Cloperidone Hydrochloride
CID 10674
1-(4-Chloro-benzyl)-2,2-diisobutyl-2,3-dihydro-1H-quinazolin-4-one (2af)
CID 126962549
3-(4-chlorobenzyl)-2,4-dioxo-N-(2-(piperidin-1-yl)ethyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196743
3-(4-chlorobenzyl)-2,4-dioxo-N-(3-(piperidin-1-yl)propyl)-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 25196851
3-(4-chlorobenzyl)-N-(2-(2-ethylpiperidin-1-yl)ethyl)-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxamide
CID 44422187
4-(7-chloro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]butanamide
CID 3237124
4-(7-chloro-2,4-dioxo-1,4-dihydroquinazolin-3(2H)-yl)-N-{3-[4-(4-fluorophenyl)piperazin-1-yl]propyl}butanamide
CID 16193527
3-(2-(1-benzylpiperidin-4-yl)ethyl)-7-chloroquinazoline-2,4(1H,3H)-dione
CID 10023740
8-chloro-3,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinazolin-6(2H)-one
CID 46230094

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one (CID 23856270) is 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one is [H]/N=c1\n(Cc2ccc(Cl)c(Cl)c2)c(=O)c2ccccc2n1CCN1CCCCC1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one?
The InChIKey is JTHVTYYPEZEQKS-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H24Cl2N4O/c23-18-9-8-16(14-19(18)24)15-28-21(29)17-6-2-3-7-20(17)27(22(28)25)13-12-26-10-4-1-5-11-26/h2-3,6-9,14,25H,1,4-5,10-13,15H2/b25-22-.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one?
3-[(3,4-dichlorophenyl)methyl]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one has a molecular weight of 431.37 g/mol, XLogP of 4.12, 5 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]-2-imino-1-(2-piperidin-1-ylethyl)quinazolin-4-one is sourced from PubChem (CID 23856270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).