3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride

C22H29Cl4N5O2 — CID 19363119

IUPAC3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCCN(CC)CCCNC(=O)c1cc(C(=O)N=C(N)N)cc(-c2cc(Cl)ccc2Cl)c1.Cl.Cl
InChIInChI=1S/C22H27Cl2N5O2.2ClH/c1-3-29(4-2)9-5-8-27-20(30)15-10-14(18-13-17(23)6-7-19(18)24)11-16(12-15)21(31)28-22(25)26;;/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,27,30)(H4,25,26,28,31);2*1H
InChIKeyDGLPGPARVOURCE-UHFFFAOYSA-N
MW537.32 g/mol
LogP4.38
Rot. Bonds9

About 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride

3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride (PubChem CID 19363119) has the molecular formula C22H29Cl4N5O2 and a molecular weight of 537.32 g/mol. Its IUPAC name is 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride.

Molecular Properties

Compound Name3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride
PubChem CID19363119
Molecular FormulaC22H29Cl4N5O2
Molecular Weight537.32 g/mol
Exact Mass535.11
IUPAC Name3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride
SMILESCCN(CC)CCCNC(=O)c1cc(C(=O)N=C(N)N)cc(-c2cc(Cl)ccc2Cl)c1.Cl.Cl
InChIInChI=1S/C22H27Cl2N5O2.2ClH/c1-3-29(4-2)9-5-8-27-20(30)15-10-14(18-13-17(23)6-7-19(18)24)11-16(12-15)21(31)28-22(25)26;;/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,27,30)(H4,25,26,28,31);2*1H
InChIKeyDGLPGPARVOURCE-UHFFFAOYSA-N
XLogP4.38
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.32
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[3-(diethylamino)propyl]benzamide
CID 2165306
1-N,4-N-bis[3-(diethylamino)propyl]benzene-1,4-dicarboxamide
CID 2842708
3-amino-4-chloro-N-[4-(diethylamino)butyl]benzamide
CID 82546388
5-chloro-N-[3-(diethylamino)propyl]-2-methoxybenzamide
CID 4632919
3-amino-5-[3-(diethylamino)propylcarbamoyl]benzoic acid
CID 139900708
4-carbamothioyl-N-[3-(diethylamino)propyl]benzamide
CID 24690011
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-[3-(diethylamino)propyl]-4-methylpyrazole-3-carboxamide
CID 129010774
3-amino-4-chloro-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 117067963
4-chloro-N-[3-(diethylamino)propyl]-3,5-dinitrobenzamide
CID 4634092
N-[3-(diethylamino)propyl]-3,4-dihydroxybenzamide
CID 103956220
N-[3-(diethylamino)propyl]-3,4-dimethoxybenzamide
CID 3340363
5-chloro-N-[3-(diethylamino)propyl]-2-(methylamino)benzamide;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 22071680

Frequently Asked Questions

What is the IUPAC name of 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride?
The IUPAC name of 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride (CID 19363119) is 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride.
What is the SMILES notation for 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride?
The canonical SMILES for 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride is CCN(CC)CCCNC(=O)c1cc(C(=O)N=C(N)N)cc(-c2cc(Cl)ccc2Cl)c1.Cl.Cl.
What is the InChIKey of 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride?
The InChIKey is DGLPGPARVOURCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2N5O2.2ClH/c1-3-29(4-2)9-5-8-27-20(30)15-10-14(18-13-17(23)6-7-19(18)24)11-16(12-15)21(31)28-22(25)26;;/h6-7,10-13H,3-5,8-9H2,1-2H3,(H,27,30)(H4,25,26,28,31);2*1H.
What are the key properties of 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride?
3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride has a molecular weight of 537.32 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(diaminomethylidene)-5-(2,5-dichlorophenyl)-1-N-[3-(diethylamino)propyl]benzene-1,3-dicarboxamide;dihydrochloride is sourced from PubChem (CID 19363119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).