1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid

C25H34N2O4 — CID 171646471

IUPAC1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCCOCc1cc(NC2(C(=O)O)CCCC2)ncc1-c1cccc(OCC)c1C
InChIInChI=1S/C25H34N2O4/c1-4-6-14-30-17-19-15-23(27-25(24(28)29)12-7-8-13-25)26-16-21(19)20-10-9-11-22(18(20)3)31-5-2/h9-11,15-16H,4-8,12-14,17H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyLQRYMTFFKRQQNO-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.58
Rot. Bonds11

About 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid

1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 171646471) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
PubChem CID171646471
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid
SMILESCCCCOCc1cc(NC2(C(=O)O)CCCC2)ncc1-c1cccc(OCC)c1C
InChIInChI=1S/C25H34N2O4/c1-4-6-14-30-17-19-15-23(27-25(24(28)29)12-7-8-13-25)26-16-21(19)20-10-9-11-22(18(20)3)31-5-2/h9-11,15-16H,4-8,12-14,17H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyLQRYMTFFKRQQNO-UHFFFAOYSA-N
XLogP5.58
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid (CID 171646471) is 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid is CCCCOCc1cc(NC2(C(=O)O)CCCC2)ncc1-c1cccc(OCC)c1C.
What is the InChIKey of 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is LQRYMTFFKRQQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-6-14-30-17-19-15-23(27-25(24(28)29)12-7-8-13-25)26-16-21(19)20-10-9-11-22(18(20)3)31-5-2/h9-11,15-16H,4-8,12-14,17H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid?
1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 426.56 g/mol, XLogP of 5.58, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(butoxymethyl)-5-(3-ethoxy-2-methylphenyl)-2-pyridinyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 171646471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).