N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride

C16H22BrClFN3O2 — CID 120807548

IUPACN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)C1.Cl
InChIInChI=1S/C16H21BrFN3O2.ClH/c1-16(9-19)5-7-21(10-16)14(22)4-6-20-15(23)12-8-11(18)2-3-13(12)17;/h2-3,8H,4-7,9-10,19H2,1H3,(H,20,23);1H
InChIKeyUQUVDHJFHOQCNQ-UHFFFAOYSA-N
MW422.73 g/mol
LogP2.33
Rot. Bonds5

About N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride

N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride (PubChem CID 120807548) has the molecular formula C16H22BrClFN3O2 and a molecular weight of 422.73 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
PubChem CID120807548
Molecular FormulaC16H22BrClFN3O2
Molecular Weight422.73 g/mol
Exact Mass421.06
IUPAC NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)C1.Cl
InChIInChI=1S/C16H21BrFN3O2.ClH/c1-16(9-19)5-7-21(10-16)14(22)4-6-20-15(23)12-8-11(18)2-3-13(12)17;/h2-3,8H,4-7,9-10,19H2,1H3,(H,20,23);1H
InChIKeyUQUVDHJFHOQCNQ-UHFFFAOYSA-N
XLogP2.33
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.73
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 120808692
N-[3-(azocan-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide
CID 51118035
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 119375106
2-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-5-fluorobenzamide
CID 51118033
2-bromo-5-fluoro-N-[3-[4-(methylamino)piperidin-1-yl]-3-oxopropyl]benzamide
CID 119562171
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 120808492
2-bromo-5-fluoro-N-[3-[4-(2-methylpropanoyl)piperazin-1-yl]-3-oxopropyl]benzamide
CID 55792700
2-bromo-N-[3-[4-(3,3-dimethylbutyl)piperazin-1-yl]-3-oxopropyl]-5-fluorobenzamide
CID 55905038
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-fluoro-2-iodophenyl)methanone;hydrochloride
CID 120806444
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-2-(3-fluorophenyl)acetamide;hydrochloride
CID 120805630
4-[3-[(2-bromo-5-fluorobenzoyl)amino]propanoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828074
2-amino-5-fluoro-N-(3-morpholin-4-yl-3-oxopropyl)benzamide
CID 115597294

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride?
The IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride (CID 120807548) is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride is CC1(CN)CCN(C(=O)CCNC(=O)c2cc(F)ccc2Br)C1.Cl.
What is the InChIKey of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride?
The InChIKey is UQUVDHJFHOQCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFN3O2.ClH/c1-16(9-19)5-7-21(10-16)14(22)4-6-20-15(23)12-8-11(18)2-3-13(12)17;/h2-3,8H,4-7,9-10,19H2,1H3,(H,20,23);1H.
What are the key properties of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride?
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride has a molecular weight of 422.73 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride is sourced from PubChem (CID 120807548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).