N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride

C17H27ClN2O2 — CID 119714749

IUPACN-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCCCCOc1ccc(CCNC(=O)C2CCNC2)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-2-3-12-21-16-6-4-14(5-7-16)8-11-19-17(20)15-9-10-18-13-15;/h4-7,15,18H,2-3,8-13H2,1H3,(H,19,20);1H
InChIKeyNDAXKPPQGLUOCB-UHFFFAOYSA-N
MW326.87 g/mol
LogP2.56
Rot. Bonds8

About N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride

N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119714749) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID119714749
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC NameN-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCCCCOc1ccc(CCNC(=O)C2CCNC2)cc1.Cl
InChIInChI=1S/C17H26N2O2.ClH/c1-2-3-12-21-16-6-4-14(5-7-16)8-11-19-17(20)15-9-10-18-13-15;/h4-7,15,18H,2-3,8-13H2,1H3,(H,19,20);1H
InChIKeyNDAXKPPQGLUOCB-UHFFFAOYSA-N
XLogP2.56
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride (CID 119714749) is N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride is CCCCOc1ccc(CCNC(=O)C2CCNC2)cc1.Cl.
What is the InChIKey of N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is NDAXKPPQGLUOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-2-3-12-21-16-6-4-14(5-7-16)8-11-19-17(20)15-9-10-18-13-15;/h4-7,15,18H,2-3,8-13H2,1H3,(H,19,20);1H.
What are the key properties of N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride?
N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 326.87 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butoxyphenyl)ethyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119714749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).