N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride

C28H33Cl2N7O2 — CID 68581575

IUPACN-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride
SMILESCOc1ccc(C(=O)Nc2nc(NCCc3ccccc3CCN=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl
InChIInChI=1S/C28H31N7O2.2ClH/c1-18-7-12-24-23(17-18)25(31-15-13-19-5-3-4-6-20(19)14-16-32-27(29)30)34-28(33-24)35-26(36)21-8-10-22(37-2)11-9-21;;/h3-12,17H,13-16H2,1-2H3,(H4,29,30,32)(H2,31,33,34,35,36);2*1H
InChIKeyYIBVTOSIUHIRIZ-UHFFFAOYSA-N
MW570.53 g/mol
LogP4.51
Rot. Bonds10

About N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride

N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride (PubChem CID 68581575) has the molecular formula C28H33Cl2N7O2 and a molecular weight of 570.53 g/mol. Its IUPAC name is N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride
PubChem CID68581575
Molecular FormulaC28H33Cl2N7O2
Molecular Weight570.53 g/mol
Exact Mass569.21
IUPAC NameN-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride
SMILESCOc1ccc(C(=O)Nc2nc(NCCc3ccccc3CCN=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl
InChIInChI=1S/C28H31N7O2.2ClH/c1-18-7-12-24-23(17-18)25(31-15-13-19-5-3-4-6-20(19)14-16-32-27(29)30)34-28(33-24)35-26(36)21-8-10-22(37-2)11-9-21;;/h3-12,17H,13-16H2,1-2H3,(H4,29,30,32)(H2,31,33,34,35,36);2*1H
InChIKeyYIBVTOSIUHIRIZ-UHFFFAOYSA-N
XLogP4.51
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.53
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;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

N-[4-(4-methoxyphenyl)-6-(4-methylphenyl)pyrimidin-2-yl]benzamide
CID 20896233
N-[4-(ethylamino)quinazolin-2-yl]-3,5-dimethoxybenzamide
CID 142877709
N-[4-[[(1S,2R)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-ethylbenzamide;dihydrochloride
CID 68582222
4-chloro-N-[4-[[(1R,2S)-2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]benzamide;trihydrochloride
CID 90665047
N-[2-(diaminomethylideneamino)ethyl]-4-methoxybenzamide;hydroiodide
CID 110918638
N-[4-(diaminomethylideneamino)butyl]-4-methoxybenzamide;hydrochloride
CID 174646948
2-[4-[[6-methoxy-2-(2-pyridin-2-ylethynyl)quinazolin-4-yl]amino]butyl]guanidine
CID 10293712
2-[2-[(4-methoxybenzoyl)amino]phenyl]acetic acid
CID 62535136
N-[4-[[(1S,2R)-2-aminocyclohexyl]amino]-6-methoxyquinazolin-2-yl]-4-chlorobenzamide
CID 69022848
N-[4-[[2-(diaminomethylideneamino)cyclohexyl]amino]-6-methylquinazolin-2-yl]-4-pyrrol-1-ylbenzamide;tris(2,2,2-trifluoroacetic acid)
CID 162056018
4-chloro-N-[4-[[[6-methyl-2-(methylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 25025710
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride?
The IUPAC name of N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride (CID 68581575) is N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride?
The canonical SMILES for N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride is COc1ccc(C(=O)Nc2nc(NCCc3ccccc3CCN=C(N)N)c3cc(C)ccc3n2)cc1.Cl.Cl.
What is the InChIKey of N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride?
The InChIKey is YIBVTOSIUHIRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2.2ClH/c1-18-7-12-24-23(17-18)25(31-15-13-19-5-3-4-6-20(19)14-16-32-27(29)30)34-28(33-24)35-26(36)21-8-10-22(37-2)11-9-21;;/h3-12,17H,13-16H2,1-2H3,(H4,29,30,32)(H2,31,33,34,35,36);2*1H.
What are the key properties of N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride?
N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride has a molecular weight of 570.53 g/mol, XLogP of 4.51, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[2-(diaminomethylideneamino)ethyl]phenyl]ethylamino]-6-methylquinazolin-2-yl]-4-methoxybenzamide;dihydrochloride is sourced from PubChem (CID 68581575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).