N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide

C16H21F2N3O2 — CID 119485573

IUPACN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
SMILESNCC1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C16H21F2N3O2/c17-12-3-4-13(14(18)8-12)16(23)20-6-1-2-15(22)21-7-5-11(9-19)10-21/h3-4,8,11H,1-2,5-7,9-10,19H2,(H,20,23)
InChIKeyWTSOFVDXGGDGBP-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.28
Rot. Bonds6

About N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 119485573) has the molecular formula C16H21F2N3O2 and a molecular weight of 325.36 g/mol. Its IUPAC name is N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID119485573
Molecular FormulaC16H21F2N3O2
Molecular Weight325.36 g/mol
Exact Mass325.16
IUPAC NameN-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
SMILESNCC1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1
InChIInChI=1S/C16H21F2N3O2/c17-12-3-4-13(14(18)8-12)16(23)20-6-1-2-15(22)21-7-5-11(9-19)10-21/h3-4,8,11H,1-2,5-7,9-10,19H2,(H,20,23)
InChIKeyWTSOFVDXGGDGBP-UHFFFAOYSA-N
XLogP1.28
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.28
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

N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119423550
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide
CID 56503549
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-2,4-difluorobenzamide
CID 134020823
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119487124
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 43018890
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
N-[4-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 26418691
2,4-difluoro-N-[4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-4-oxobutyl]benzamide
CID 55550622
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 119484445
[3-(aminomethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone;hydrochloride
CID 119465009

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide (CID 119485573) is N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide is NCC1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1.
What is the InChIKey of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is WTSOFVDXGGDGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O2/c17-12-3-4-13(14(18)8-12)16(23)20-6-1-2-15(22)21-7-5-11(9-19)10-21/h3-4,8,11H,1-2,5-7,9-10,19H2,(H,20,23).
What are the key properties of N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 325.36 g/mol, XLogP of 1.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 119485573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).