1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione

C21H22ClN2O2+ — CID 73370018

IUPAC1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione
SMILESO=C1C2C=CC=CC2=[N+](Cc2ccc(Cl)cc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C21H22ClN2O2/c22-16-12-10-15(11-13-16)14-23-19-9-5-4-8-18(19)20(25)24(21(23)26)17-6-2-1-3-7-17/h4-5,8-13,17-18H,1-3,6-7,14H2/q+1
InChIKeyQPOAVCUWMFRMHJ-UHFFFAOYSA-N
MW369.87 g/mol
LogP4.33
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione

1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione (PubChem CID 73370018) has the molecular formula C21H22ClN2O2+ and a molecular weight of 369.87 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione
PubChem CID73370018
Molecular FormulaC21H22ClN2O2+
Molecular Weight369.87 g/mol
Exact Mass369.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione
SMILESO=C1C2C=CC=CC2=[N+](Cc2ccc(Cl)cc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C21H22ClN2O2/c22-16-12-10-15(11-13-16)14-23-19-9-5-4-8-18(19)20(25)24(21(23)26)17-6-2-1-3-7-17/h4-5,8-13,17-18H,1-3,6-7,14H2/q+1
InChIKeyQPOAVCUWMFRMHJ-UHFFFAOYSA-N
XLogP4.33
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[4-[1-[2-(cyclohexylamino)-2-oxoethyl]-2,4-dioxo-4aH-quinazolin-1-ium-3-yl]phenyl]acetamide
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CID 155992534
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CID 17366730
3-piperidin-4-yl-2-sulfanylidene-4aH-quinazolin-4-one
CID 167998346
3,4-dichloro-1-cyclohexylpyrrole-2,5-dione
CID 729254
(3aR,6aR)-3-(4-chlorophenyl)-5-cyclohexyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 27851286
3-(4-chlorophenyl)-1-cycloheptyl-4-(4-ethylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569820
3-(4-chlorophenyl)-1-cyclohexyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110569779
3-(4-chlorophenyl)-1-cyclohexyl-4-morpholin-4-ylpyrrole-2,5-dione
CID 110569785

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione (CID 73370018) is 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione is O=C1C2C=CC=CC2=[N+](Cc2ccc(Cl)cc2)C(=O)N1C1CCCCC1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione?
The InChIKey is QPOAVCUWMFRMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN2O2/c22-16-12-10-15(11-13-16)14-23-19-9-5-4-8-18(19)20(25)24(21(23)26)17-6-2-1-3-7-17/h4-5,8-13,17-18H,1-3,6-7,14H2/q+1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione has a molecular weight of 369.87 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-cyclohexyl-4aH-quinazolin-1-ium-2,4-dione is sourced from PubChem (CID 73370018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).