4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride

C24H29Cl3N4O — CID 69150403

IUPAC4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride
SMILESCOc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(N(C)C3CCC(N)CC3)c2c1.Cl.Cl
InChIInChI=1S/C24H27ClN4O.2ClH/c1-29(19-10-8-18(26)9-11-19)24-21-15-20(30-2)12-13-22(21)27-23(28-24)14-5-16-3-6-17(25)7-4-16;;/h3-7,12-15,18-19H,8-11,26H2,1-2H3;2*1H
InChIKeyBNDGNXZEHKNRAI-UHFFFAOYSA-N
MW495.88 g/mol
LogP6.01
Rot. Bonds5

About 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride

4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride (PubChem CID 69150403) has the molecular formula C24H29Cl3N4O and a molecular weight of 495.88 g/mol. Its IUPAC name is 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride
PubChem CID69150403
Molecular FormulaC24H29Cl3N4O
Molecular Weight495.88 g/mol
Exact Mass494.14
IUPAC Name4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride
SMILESCOc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(N(C)C3CCC(N)CC3)c2c1.Cl.Cl
InChIInChI=1S/C24H27ClN4O.2ClH/c1-29(19-10-8-18(26)9-11-19)24-21-15-20(30-2)12-13-22(21)27-23(28-24)14-5-16-3-6-17(25)7-4-16;;/h3-7,12-15,18-19H,8-11,26H2,1-2H3;2*1H
InChIKeyBNDGNXZEHKNRAI-UHFFFAOYSA-N
XLogP6.01
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.88
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride (CID 69150403) is 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride is COc1ccc2nc(C=Cc3ccc(Cl)cc3)nc(N(C)C3CCC(N)CC3)c2c1.Cl.Cl.
What is the InChIKey of 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride?
The InChIKey is BNDGNXZEHKNRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O.2ClH/c1-29(19-10-8-18(26)9-11-19)24-21-15-20(30-2)12-13-22(21)27-23(28-24)14-5-16-3-6-17(25)7-4-16;;/h3-7,12-15,18-19H,8-11,26H2,1-2H3;2*1H.
What are the key properties of 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride?
4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride has a molecular weight of 495.88 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(4-chlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-4-N-methylcyclohexane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 69150403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).