4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride

C27H37Cl3N4O2 — CID 73181298

IUPAC4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(C=Cc2cc(OC)c(OC)cc2Cl)nc2ccccc12.Cl.Cl
InChIInChI=1S/C27H35ClN4O2.2ClH/c1-6-32(7-2)16-10-11-19(3)29-27-21-12-8-9-13-23(21)30-26(31-27)15-14-20-17-24(33-4)25(34-5)18-22(20)28;;/h8-9,12-15,17-19H,6-7,10-11,16H2,1-5H3,(H,29,30,31);2*1H
InChIKeyUQTHEFRAEBBKBE-UHFFFAOYSA-N
MW555.98 g/mol
LogP7.24
Rot. Bonds12

About 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride

4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride (PubChem CID 73181298) has the molecular formula C27H37Cl3N4O2 and a molecular weight of 555.98 g/mol. Its IUPAC name is 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride.

Molecular Properties

Compound Name4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
PubChem CID73181298
Molecular FormulaC27H37Cl3N4O2
Molecular Weight555.98 g/mol
Exact Mass554.20
IUPAC Name4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
SMILESCCN(CC)CCCC(C)Nc1nc(C=Cc2cc(OC)c(OC)cc2Cl)nc2ccccc12.Cl.Cl
InChIInChI=1S/C27H35ClN4O2.2ClH/c1-6-32(7-2)16-10-11-19(3)29-27-21-12-8-9-13-23(21)30-26(31-27)15-14-20-17-24(33-4)25(34-5)18-22(20)28;;/h8-9,12-15,17-19H,6-7,10-11,16H2,1-5H3,(H,29,30,31);2*1H
InChIKeyUQTHEFRAEBBKBE-UHFFFAOYSA-N
XLogP7.24
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-[2-[(E)-2-(2,4-dichlorophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;hydrochloride
CID 45043324
4-N-[6-chloro-2-[(E)-2-phenylethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 14668185
(4S)-4-N-[2-[(E)-2-(2,4-dibromophenyl)ethenyl]-6-methoxyquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 97292430
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-trichlorophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
CID 45043341
4-N-[8-chloro-2-[(E)-2-(3,4-dibromophenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 17386273
4-N-[2-[2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride
CID 73385504
(4S)-4-N-[2-[(E)-2-(4-bromophenyl)ethenyl]-5-chloroquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 42583237
4-N-(2-chloro-4-methylbenzo[c][2,7]naphthyridin-5-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 15946061
1-N,1-N-diethyl-4-N-[6-nitro-2-[(E)-2-(2,4,6-tribromophenyl)ethenyl]quinazolin-4-yl]pentane-1,4-diamine;hydrochloride
CID 45043343
4-N-(3-chloroacridin-9-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 23422070
4-N-(8-chloro-2-phenylquinazolin-4-yl)-1-N,1-N-diethylpentane-1,4-diamine
CID 121402587
1-N,1-N-diethyl-4-N-(2-phenylquinazolin-4-yl)pentane-1,4-diamine;phosphoric acid
CID 131880768

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The IUPAC name of 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride (CID 73181298) is 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride.
What is the SMILES notation for 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The canonical SMILES for 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride is CCN(CC)CCCC(C)Nc1nc(C=Cc2cc(OC)c(OC)cc2Cl)nc2ccccc12.Cl.Cl.
What is the InChIKey of 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
The InChIKey is UQTHEFRAEBBKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN4O2.2ClH/c1-6-32(7-2)16-10-11-19(3)29-27-21-12-8-9-13-23(21)30-26(31-27)15-14-20-17-24(33-4)25(34-5)18-22(20)28;;/h8-9,12-15,17-19H,6-7,10-11,16H2,1-5H3,(H,29,30,31);2*1H.
What are the key properties of 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride?
4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride has a molecular weight of 555.98 g/mol, XLogP of 7.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-[2-(2-chloro-4,5-dimethoxyphenyl)ethenyl]quinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine;dihydrochloride is sourced from PubChem (CID 73181298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).