4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride

C18H29ClN2O2 — CID 119538281

IUPAC4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
SMILESCc1ccc(OCCCC(=O)NCCC2CCNC2)cc1C.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-14-5-6-17(12-15(14)2)22-11-3-4-18(21)20-10-8-16-7-9-19-13-16;/h5-6,12,16,19H,3-4,7-11,13H2,1-2H3,(H,20,21);1H
InChIKeyNRAPKBBOFAYXJA-UHFFFAOYSA-N
MW340.89 g/mol
LogP3.00
Rot. Bonds8

About 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride

4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride (PubChem CID 119538281) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.89 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
PubChem CID119538281
Molecular FormulaC18H29ClN2O2
Molecular Weight340.89 g/mol
Exact Mass340.19
IUPAC Name4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
SMILESCc1ccc(OCCCC(=O)NCCC2CCNC2)cc1C.Cl
InChIInChI=1S/C18H28N2O2.ClH/c1-14-5-6-17(12-15(14)2)22-11-3-4-18(21)20-10-8-16-7-9-19-13-16;/h5-6,12,16,19H,3-4,7-11,13H2,1-2H3,(H,20,21);1H
InChIKeyNRAPKBBOFAYXJA-UHFFFAOYSA-N
XLogP3.00
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.89
LogP ≤ 53.00
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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Related Compounds

4-(4-ethoxyphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride
CID 119534000
5-(4-methylsulfonylphenoxy)-N-(2-pyrrolidin-3-ylethyl)pentanamide;hydrochloride
CID 119534985
3-(4-propoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119536345
2-(4-chloro-3-methylphenoxy)-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119535909
3-(4-methoxyphenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555554
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
4-butoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534630
N-(2-pyrrolidin-3-ylethyl)-3-(2,3,5-trimethylphenoxy)propanamide
CID 119534432
3-(2,4-dimethylphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119534079
2-(3,4-dimethylphenoxy)-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119461053
2-(3,4-dichlorophenoxy)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119534551
3-(4-chlorophenoxy)-N-(2-piperidin-3-ylethyl)propanamide;hydrochloride
CID 119555737

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride?
The IUPAC name of 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride (CID 119538281) is 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride is Cc1ccc(OCCCC(=O)NCCC2CCNC2)cc1C.Cl.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride?
The InChIKey is NRAPKBBOFAYXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2.ClH/c1-14-5-6-17(12-15(14)2)22-11-3-4-18(21)20-10-8-16-7-9-19-13-16;/h5-6,12,16,19H,3-4,7-11,13H2,1-2H3,(H,20,21);1H.
What are the key properties of 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride?
4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride has a molecular weight of 340.89 g/mol, XLogP of 3.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-N-(2-pyrrolidin-3-ylethyl)butanamide;hydrochloride is sourced from PubChem (CID 119538281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).