ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

C23H28N2O2 — CID 118691430

IUPACethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(N(C)C)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H28N2O2/c1-4-27-23(26)22-17-25(16-18-8-6-5-7-9-18)15-14-21(22)19-10-12-20(13-11-19)24(2)3/h5-13H,4,14-17H2,1-3H3
InChIKeyDFCXGWHQCUEGGF-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.98
Rot. Bonds6

About ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 118691430) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID118691430
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Nameethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(N(C)C)cc2)CCN(Cc2ccccc2)C1
InChIInChI=1S/C23H28N2O2/c1-4-27-23(26)22-17-25(16-18-8-6-5-7-9-18)15-14-21(22)19-10-12-20(13-11-19)24(2)3/h5-13H,4,14-17H2,1-3H3
InChIKeyDFCXGWHQCUEGGF-UHFFFAOYSA-N
XLogP3.98
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-benzyl-4-(4-ethylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691472
ethyl 1-benzyl-4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691520
ethyl 1-benzyl-4-(3,4-dichlorophenyl)-3,6-dihydro-2H-pyridine-5-carboxylate
CID 118691446
ethyl 1-benzyl-5-(3,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
CID 59438150
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
ethyl 1-benzyl-3,6-dihydro-2H-pyridine-4-carboxylate
CID 787906
diethyl 1,3-dibenzyl-2,4-dihydropyrimidine-5,6-dicarboxylate
CID 101437732
ethyl N-[1-benzyl-5-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-4-yl]carbamate
CID 71176838
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422
ethyl 2-phenylcyclohexene-1-carboxylate
CID 15667923
azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate
CID 171364096
ethyl 2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 13349686

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 118691430) is ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=C(c2ccc(N(C)C)cc2)CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is DFCXGWHQCUEGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-4-27-23(26)22-17-25(16-18-8-6-5-7-9-18)15-14-21(22)19-10-12-20(13-11-19)24(2)3/h5-13H,4,14-17H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 364.49 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[4-(dimethylamino)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 118691430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).