1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride

C23H26Cl3N3O2 — CID 157127278

IUPAC1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride
SMILESCC(Cl)OC(=O)Cl.Cc1ccccc1-c1nc(C2CCNCC2)nc2ccccc12.Cl
InChIInChI=1S/C20H21N3.C3H4Cl2O2.ClH/c1-14-6-2-3-7-16(14)19-17-8-4-5-9-18(17)22-20(23-19)15-10-12-21-13-11-15;1-2(4)7-3(5)6;/h2-9,15,21H,10-13H2,1H3;2H,1H3;1H
InChIKeyAIQPHKMXEXBXMO-UHFFFAOYSA-N
MW482.84 g/mol
LogP6.44
Rot. Bonds3

About 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride

1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride (PubChem CID 157127278) has the molecular formula C23H26Cl3N3O2 and a molecular weight of 482.84 g/mol. Its IUPAC name is 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride.

Molecular Properties

Compound Name1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride
PubChem CID157127278
Molecular FormulaC23H26Cl3N3O2
Molecular Weight482.84 g/mol
Exact Mass481.11
IUPAC Name1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride
SMILESCC(Cl)OC(=O)Cl.Cc1ccccc1-c1nc(C2CCNCC2)nc2ccccc12.Cl
InChIInChI=1S/C20H21N3.C3H4Cl2O2.ClH/c1-14-6-2-3-7-16(14)19-17-8-4-5-9-18(17)22-20(23-19)15-10-12-21-13-11-15;1-2(4)7-3(5)6;/h2-9,15,21H,10-13H2,1H3;2H,1H3;1H
InChIKeyAIQPHKMXEXBXMO-UHFFFAOYSA-N
XLogP6.44
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.84
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylphenyl)-2-piperidin-4-ylquinazoline
CID 11289673
1-(2-methylphenyl)-3-piperidin-4-ylisoquinoline
CID 13319923
2-methyl-4-(2-methylphenyl)quinazoline
CID 149330583
2-cyclopropyl-4-methylquinazoline
CID 125485974
2-piperidin-4-ylquinoline-4-carboxylic acid
CID 84635932
4-(2-chlorophenyl)-2-(1-methylpiperidin-4-yl)quinazoline
CID 11279161
1-(2-methylphenyl)-3-piperidin-4-yloxyisoquinoline
CID 13302246
2-(2-methylphenyl)-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120643916
4-(2-methylphenyl)-2-piperidin-4-yl-1,3-thiazole
CID 55084434
[phenyl-(3-piperidin-4-yl-1,2,4-oxadiazol-5-yl)methyl] acetate
CID 56807257
3-oxobutan-2-yl 2,4-dimethylquinoline-3-carboxylate
CID 18276143
2-cyclopropylquinoline-4-carbonyl chloride;hydrochloride
CID 87334108

Frequently Asked Questions

What is the IUPAC name of 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride?
The IUPAC name of 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride (CID 157127278) is 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride.
What is the SMILES notation for 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride?
The canonical SMILES for 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride is CC(Cl)OC(=O)Cl.Cc1ccccc1-c1nc(C2CCNCC2)nc2ccccc12.Cl.
What is the InChIKey of 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride?
The InChIKey is AIQPHKMXEXBXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3.C3H4Cl2O2.ClH/c1-14-6-2-3-7-16(14)19-17-8-4-5-9-18(17)22-20(23-19)15-10-12-21-13-11-15;1-2(4)7-3(5)6;/h2-9,15,21H,10-13H2,1H3;2H,1H3;1H.
What are the key properties of 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride?
1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride has a molecular weight of 482.84 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloroethyl carbonochloridate;4-(2-methylphenyl)-2-piperidin-4-ylquinazoline;hydrochloride is sourced from PubChem (CID 157127278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).