bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride

C19H26Cl2N4O6 — CID 70103681

IUPACbis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
SMILESCC1=C(C(=O)OCCN)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN)=C(C)N1.Cl.Cl
InChIInChI=1S/C19H24N4O6.2ClH/c1-11-15(18(24)28-8-6-20)17(13-4-3-5-14(10-13)23(26)27)16(12(2)22-11)19(25)29-9-7-21;;/h3-5,10,17,22H,6-9,20-21H2,1-2H3;2*1H
InChIKeySYMJSLQDMNSPGL-UHFFFAOYSA-N
MW477.35 g/mol
LogP1.68
Rot. Bonds8

About bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride

bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride (PubChem CID 70103681) has the molecular formula C19H26Cl2N4O6 and a molecular weight of 477.35 g/mol. Its IUPAC name is bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride.

Molecular Properties

Compound Namebis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
PubChem CID70103681
Molecular FormulaC19H26Cl2N4O6
Molecular Weight477.35 g/mol
Exact Mass476.12
IUPAC Namebis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride
SMILESCC1=C(C(=O)OCCN)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN)=C(C)N1.Cl.Cl
InChIInChI=1S/C19H24N4O6.2ClH/c1-11-15(18(24)28-8-6-20)17(13-4-3-5-14(10-13)23(26)27)16(12(2)22-11)19(25)29-9-7-21;;/h3-5,10,17,22H,6-9,20-21H2,1-2H3;2*1H
InChIKeySYMJSLQDMNSPGL-UHFFFAOYSA-N
XLogP1.68
TPSA159.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.35
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;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

3-O-ethyl 5-O-(2-methoxyethyl) (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 51666645
5-O-(2-chloroethyl) 3-O-ethyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10716419
3-O-ethyl 5-O-(2-(125I)iodoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 56932221
3-O-methyl 5-O-(2-nitrooxyethyl) (4S)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 139053925
(4S)-5-ethoxycarbonyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylic acid
CID 32627449
bis[2-(4-hydroxyphenyl)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70413045
bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4073664
2-methoxyethyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-5-propyl-1,4-dihydropyridine-3-carboxylate
CID 98392056
bis(3-acetylsulfanylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 15078631
2-bromoethyl 2,6-dimethyl-5-nitro-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 5249959
5-O-[2-[4-(2-aminoethyl)phenoxy]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 70393862
bis(3-pyridin-4-ylpropyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 25140142

Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?
The IUPAC name of bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride (CID 70103681) is bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride.
What is the SMILES notation for bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?
The canonical SMILES for bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride is CC1=C(C(=O)OCCN)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCN)=C(C)N1.Cl.Cl.
What is the InChIKey of bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?
The InChIKey is SYMJSLQDMNSPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6.2ClH/c1-11-15(18(24)28-8-6-20)17(13-4-3-5-14(10-13)23(26)27)16(12(2)22-11)19(25)29-9-7-21;;/h3-5,10,17,22H,6-9,20-21H2,1-2H3;2*1H.
What are the key properties of bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride?
bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride has a molecular weight of 477.35 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;dihydrochloride is sourced from PubChem (CID 70103681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).