CID 126963619

C20H24ClN2O5 — CID 126963619

IUPAC—
SMILESCCOC(=O)C1=C(COCCN)[N]C(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C20H24ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17H,4,9-11,22H2,1-3H3
InChIKeyUTNXXPCVBJPFJF-UHFFFAOYSA-N
MW407.87 g/mol
LogP2.28
Rot. Bonds8

About CID 126963619

CID 126963619 (PubChem CID 126963619) has the molecular formula C20H24ClN2O5 and a molecular weight of 407.87 g/mol.

Molecular Properties

Compound NameCID 126963619
PubChem CID126963619
Molecular FormulaC20H24ClN2O5
Molecular Weight407.87 g/mol
Exact Mass407.14
IUPAC Name—
SMILESCCOC(=O)C1=C(COCCN)[N]C(C)=C(C(=O)OC)C1c1ccccc1Cl
InChIInChI=1S/C20H24ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17H,4,9-11,22H2,1-3H3
InChIKeyUTNXXPCVBJPFJF-UHFFFAOYSA-N
XLogP2.28
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.87
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2-aminoethoxymethyl)-1-(chloroamino)-4-(2-chlorophenyl)-6-methyl-4H-pyridine-3,5-dicarboxylate
CID 141266543
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
3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;methane
CID 158825538
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
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

Frequently Asked Questions

What is the IUPAC name of CID 126963619?
The IUPAC name of CID 126963619 (CID 126963619) is not available.
What is the SMILES notation for CID 126963619?
The canonical SMILES for CID 126963619 is CCOC(=O)C1=C(COCCN)[N]C(C)=C(C(=O)OC)C1c1ccccc1Cl.
What is the InChIKey of CID 126963619?
The InChIKey is UTNXXPCVBJPFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17H,4,9-11,22H2,1-3H3.
What are the key properties of CID 126963619?
CID 126963619 has a molecular weight of 407.87 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 126963619 is sourced from PubChem (CID 126963619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).