2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid

C17H25NO5 — CID 88822201

IUPAC2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid
SMILESCCN(c1c(C(=O)O)cc(OC)c(OC)c1OC)C1CCCC1
InChIInChI=1S/C17H25NO5/c1-5-18(11-8-6-7-9-11)14-12(17(19)20)10-13(21-2)15(22-3)16(14)23-4/h10-11H,5-9H2,1-4H3,(H,19,20)
InChIKeyJBNASKOGHNDVPN-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.18
Rot. Bonds7

About 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid

2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid (PubChem CID 88822201) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid
PubChem CID88822201
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid
SMILESCCN(c1c(C(=O)O)cc(OC)c(OC)c1OC)C1CCCC1
InChIInChI=1S/C17H25NO5/c1-5-18(11-8-6-7-9-11)14-12(17(19)20)10-13(21-2)15(22-3)16(14)23-4/h10-11H,5-9H2,1-4H3,(H,19,20)
InChIKeyJBNASKOGHNDVPN-UHFFFAOYSA-N
XLogP3.18
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid (CID 88822201) is 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid is CCN(c1c(C(=O)O)cc(OC)c(OC)c1OC)C1CCCC1.
What is the InChIKey of 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid?
The InChIKey is JBNASKOGHNDVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-18(11-8-6-7-9-11)14-12(17(19)20)10-13(21-2)15(22-3)16(14)23-4/h10-11H,5-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid?
2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl(ethyl)amino]-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 88822201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).