2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid

C27H34N2O6 — CID 19087658

IUPAC2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C27H34N2O6/c1-4-35-27(32)29(23-19-25(34-3)24(33-2)18-22(23)26(30)31)15-9-8-14-28-16-12-21(13-17-28)20-10-6-5-7-11-20/h5-7,10-12,18-19H,4,8-9,13-17H2,1-3H3,(H,30,31)
InChIKeyLJWCCQXCIAFXCH-UHFFFAOYSA-N
MW482.58 g/mol
LogP4.93
Rot. Bonds11

About 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid

2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 19087658) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID19087658
Molecular FormulaC27H34N2O6
Molecular Weight482.58 g/mol
Exact Mass482.24
IUPAC Name2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid
SMILESCCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C27H34N2O6/c1-4-35-27(32)29(23-19-25(34-3)24(33-2)18-22(23)26(30)31)15-9-8-14-28-16-12-21(13-17-28)20-10-6-5-7-11-20/h5-7,10-12,18-19H,4,8-9,13-17H2,1-3H3,(H,30,31)
InChIKeyLJWCCQXCIAFXCH-UHFFFAOYSA-N
XLogP4.93
TPSA88.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 54.93
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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Frequently Asked Questions

What is the IUPAC name of 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid (CID 19087658) is 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid is CCOC(=O)N(CCCCN1CC=C(c2ccccc2)CC1)c1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is LJWCCQXCIAFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-4-35-27(32)29(23-19-25(34-3)24(33-2)18-22(23)26(30)31)15-9-8-14-28-16-12-21(13-17-28)20-10-6-5-7-11-20/h5-7,10-12,18-19H,4,8-9,13-17H2,1-3H3,(H,30,31).
What are the key properties of 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid?
2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 482.58 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethoxycarbonyl-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 19087658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).