N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride

C17H24ClF2N3O2 — CID 119423550

IUPACN-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H23F2N3O2.ClH/c18-13-3-4-14(15(19)10-13)17(24)21-7-1-2-16(23)22-8-5-12(11-20)6-9-22;/h3-4,10,12H,1-2,5-9,11,20H2,(H,21,24);1H
InChIKeyQPNQUDGGGSBRTF-UHFFFAOYSA-N
MW375.85 g/mol
LogP2.09
Rot. Bonds6

About N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride

N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride (PubChem CID 119423550) has the molecular formula C17H24ClF2N3O2 and a molecular weight of 375.85 g/mol. Its IUPAC name is N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
PubChem CID119423550
Molecular FormulaC17H24ClF2N3O2
Molecular Weight375.85 g/mol
Exact Mass375.15
IUPAC NameN-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)CC1
InChIInChI=1S/C17H23F2N3O2.ClH/c18-13-3-4-14(15(19)10-13)17(24)21-7-1-2-16(23)22-8-5-12(11-20)6-9-22;/h3-4,10,12H,1-2,5-9,11,20H2,(H,21,24);1H
InChIKeyQPNQUDGGGSBRTF-UHFFFAOYSA-N
XLogP2.09
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.85
LogP ≤ 52.09
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-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119485573
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
N-[4-(4-cyclopentylpiperazin-1-yl)-4-oxobutyl]-2,4-difluorobenzamide
CID 134020823
N-[4-(1,4-diazepan-1-yl)-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride
CID 119416755
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
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
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
N-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]-4-fluorobenzamide
CID 119373798
2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide
CID 56503549
N-[3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-oxopropyl]-2,4-difluorobenzamide
CID 43018890
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]benzamide;hydrochloride
CID 119487124

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride?
The IUPAC name of N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride (CID 119423550) is N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride is Cl.NCC1CCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)CC1.
What is the InChIKey of N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride?
The InChIKey is QPNQUDGGGSBRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N3O2.ClH/c18-13-3-4-14(15(19)10-13)17(24)21-7-1-2-16(23)22-8-5-12(11-20)6-9-22;/h3-4,10,12H,1-2,5-9,11,20H2,(H,21,24);1H.
What are the key properties of N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride?
N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride has a molecular weight of 375.85 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(aminomethyl)piperidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide;hydrochloride is sourced from PubChem (CID 119423550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).