ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate

C24H33ClN4O4 — CID 21283672

IUPACethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)N2CCN(C)CC2)C1c1ccccc1Cl
InChIInChI=1S/C24H33ClN4O4/c1-4-33-24(31)22-19(15-32-14-9-26)27-16(2)20(21(22)17-7-5-6-8-18(17)25)23(30)29-12-10-28(3)11-13-29/h5-8,21,27H,4,9-15,26H2,1-3H3
InChIKeyVAIWPFHNWZPCFG-UHFFFAOYSA-N
MW477.01 g/mol
LogP1.87
Rot. Bonds8

About ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate

ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 21283672) has the molecular formula C24H33ClN4O4 and a molecular weight of 477.01 g/mol. Its IUPAC name is ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID21283672
Molecular FormulaC24H33ClN4O4
Molecular Weight477.01 g/mol
Exact Mass476.22
IUPAC Nameethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)N2CCN(C)CC2)C1c1ccccc1Cl
InChIInChI=1S/C24H33ClN4O4/c1-4-33-24(31)22-19(15-32-14-9-26)27-16(2)20(21(22)17-7-5-6-8-18(17)25)23(30)29-12-10-28(3)11-13-29/h5-8,21,27H,4,9-15,26H2,1-3H3
InChIKeyVAIWPFHNWZPCFG-UHFFFAOYSA-N
XLogP1.87
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 25054368
3-O-ethyl 5-O-methyl (4R)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 112500513
copper;3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 175101966
3-O-ethyl 5-O-methyl (4R)-2-[2-(2-aminoethoxy)ethoxymethyl]-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67923051
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;formic acid
CID 25054369
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
CID 76969835
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfinic acid
CID 142915532
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-(methylamino)ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 158028080
5-O-ethyl 3-O-methyl 4-(2-chlorophenyl)-2-methyl-6-[2-[(4-methylpiperazin-1-yl)sulfonylamino]ethoxymethyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 23320827
benzenesulfonic acid;ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-5-(2-hydroxyacetyl)-6-methyl-1,4-dihydropyridine-3-carboxylate
CID 161402799
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;4-methylbenzenesulfonic acid
CID 10175242
3-O-ethyl 5-O-methyl (4S)-2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;2-hydroxyethanesulfonic acid
CID 53241216

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate (CID 21283672) is ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)N2CCN(C)CC2)C1c1ccccc1Cl.
What is the InChIKey of ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is VAIWPFHNWZPCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN4O4/c1-4-33-24(31)22-19(15-32-14-9-26)27-16(2)20(21(22)17-7-5-6-8-18(17)25)23(30)29-12-10-28(3)11-13-29/h5-8,21,27H,4,9-15,26H2,1-3H3.
What are the key properties of ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate?
ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 477.01 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-5-(4-methylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 21283672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).