N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide

C16H22FN3O2 — CID 119631800

IUPACN-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide
SMILESNCC1CCCN1C(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2/c17-13-7-5-12(6-8-13)16(22)19-9-1-4-15(21)20-10-2-3-14(20)11-18/h5-8,14H,1-4,9-11,18H2,(H,19,22)
InChIKeyBMDOOUZEUMCODM-UHFFFAOYSA-N
MW307.37 g/mol
LogP1.29
Rot. Bonds6

About N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide

N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide (PubChem CID 119631800) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide
PubChem CID119631800
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC NameN-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide
SMILESNCC1CCCN1C(=O)CCCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2/c17-13-7-5-12(6-8-13)16(22)19-9-1-4-15(21)20-10-2-3-14(20)11-18/h5-8,14H,1-4,9-11,18H2,(H,19,22)
InChIKeyBMDOOUZEUMCODM-UHFFFAOYSA-N
XLogP1.29
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.29
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

1-[2-(aminomethyl)pyrrolidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
CID 119633314
N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119468998
1-[3-[(4-fluorobenzoyl)amino]propanoyl]pyrrolidine-2-carboxamide
CID 75592631
1-[2-(aminomethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione;hydrochloride
CID 119468463
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluorobenzamide
CID 119373798
4-fluoro-N-[4-(4-hydroxypiperidin-1-yl)-4-oxobutyl]benzamide
CID 110903684
N-[4-[3-(1-aminoethyl)piperidin-1-yl]-4-oxobutyl]-4-fluorobenzamide;hydrochloride
CID 119593706
N-(2-aminoethyl)-1-[4-[(4-fluorobenzoyl)amino]butanoyl]piperidine-3-carboxamide
CID 119480053
N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 119632550
4-fluoro-N-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 110903798
N-[4-[2-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2-ethoxybenzamide
CID 119467614
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide (CID 119631800) is N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide is NCC1CCCN1C(=O)CCCNC(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide?
The InChIKey is BMDOOUZEUMCODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c17-13-7-5-12(6-8-13)16(22)19-9-1-4-15(21)20-10-2-3-14(20)11-18/h5-8,14H,1-4,9-11,18H2,(H,19,22).
What are the key properties of N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide?
N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide has a molecular weight of 307.37 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-4-fluorobenzamide is sourced from PubChem (CID 119631800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).