methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate

C18H27NO4 — CID 54433321

IUPACmethyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOCCCCOc1cc(CN2CCCC2)ccc1C(=O)OC
InChIInChI=1S/C18H27NO4/c1-21-11-5-6-12-23-17-13-15(14-19-9-3-4-10-19)7-8-16(17)18(20)22-2/h7-8,13H,3-6,9-12,14H2,1-2H3
InChIKeyWJAKJQOTIXXETM-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.87
Rot. Bonds9

About methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate

methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate (PubChem CID 54433321) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate
PubChem CID54433321
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namemethyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate
SMILESCOCCCCOc1cc(CN2CCCC2)ccc1C(=O)OC
InChIInChI=1S/C18H27NO4/c1-21-11-5-6-12-23-17-13-15(14-19-9-3-4-10-19)7-8-16(17)18(20)22-2/h7-8,13H,3-6,9-12,14H2,1-2H3
InChIKeyWJAKJQOTIXXETM-UHFFFAOYSA-N
XLogP2.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxybutoxy)-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 19039530
2-(4-methoxybutoxy)-4-(morpholin-4-ylmethyl)benzamide
CID 140972491
methyl 2-methoxy-4-(morpholin-4-ylmethyl)benzoate
CID 66876950
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 2-fluoro-4-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoate
CID 106699045
methyl 5-(morpholin-4-ylmethyl)-2-pyrrolidin-1-ylbenzoate
CID 118695822
3-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962726
methyl 3-(2-methoxyethoxy)-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carboxylate
CID 54181784
methyl 2-(hydroxymethyl)-4-(morpholin-4-ylmethyl)benzoate
CID 58137671
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
1-[(4-heptoxy-3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 54848223
methyl 4-[(4-ethoxypiperidin-1-yl)methyl]-2-fluorobenzoate
CID 103749261

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate?
The IUPAC name of methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate (CID 54433321) is methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate.
What is the SMILES notation for methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate?
The canonical SMILES for methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate is COCCCCOc1cc(CN2CCCC2)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate?
The InChIKey is WJAKJQOTIXXETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c1-21-11-5-6-12-23-17-13-15(14-19-9-3-4-10-19)7-8-16(17)18(20)22-2/h7-8,13H,3-6,9-12,14H2,1-2H3.
What are the key properties of methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate?
methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate has a molecular weight of 321.42 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxybutoxy)-4-(pyrrolidin-1-ylmethyl)benzoate is sourced from PubChem (CID 54433321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).