N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride

C16H23BrClN3O2 — CID 120808692

IUPACN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C16H22BrN3O2.ClH/c1-16(10-18)7-9-20(11-16)14(21)6-8-19-15(22)12-2-4-13(17)5-3-12;/h2-5H,6-11,18H2,1H3,(H,19,22);1H
InChIKeyYMKQYJSJSFDOQK-UHFFFAOYSA-N
MW404.74 g/mol
LogP2.19
Rot. Bonds5

About N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride

N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride (PubChem CID 120808692) has the molecular formula C16H23BrClN3O2 and a molecular weight of 404.74 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
PubChem CID120808692
Molecular FormulaC16H23BrClN3O2
Molecular Weight404.74 g/mol
Exact Mass403.07
IUPAC NameN-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
SMILESCC1(CN)CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)C1.Cl
InChIInChI=1S/C16H22BrN3O2.ClH/c1-16(10-18)7-9-20(11-16)14(21)6-8-19-15(22)12-2-4-13(17)5-3-12;/h2-5H,6-11,18H2,1H3,(H,19,22);1H
InChIKeyYMKQYJSJSFDOQK-UHFFFAOYSA-N
XLogP2.19
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-2-bromo-5-fluorobenzamide;hydrochloride
CID 120807548
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119376082
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide;hydrochloride
CID 120807356
4-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 7964467
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-3-methylbutanamide
CID 120807357
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]adamantane-1-carboxamide;hydrochloride
CID 120807706
4-bromo-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119579890
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-(4-propylphenyl)butane-1,4-dione;hydrochloride
CID 120809468
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-bromo-2-hydroxyphenyl)methanone;hydrochloride
CID 120806998
4-bromo-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzamide
CID 119579891
N-[3-(3-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide
CID 119380849
5-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide;hydrochloride
CID 120806330

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride?
The IUPAC name of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride (CID 120808692) is N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride.
What is the SMILES notation for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride?
The canonical SMILES for N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride is CC1(CN)CCN(C(=O)CCNC(=O)c2ccc(Br)cc2)C1.Cl.
What is the InChIKey of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride?
The InChIKey is YMKQYJSJSFDOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O2.ClH/c1-16(10-18)7-9-20(11-16)14(21)6-8-19-15(22)12-2-4-13(17)5-3-12;/h2-5H,6-11,18H2,1H3,(H,19,22);1H.
What are the key properties of N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride?
N-[3-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride has a molecular weight of 404.74 g/mol, XLogP of 2.19, 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]-4-bromobenzamide;hydrochloride is sourced from PubChem (CID 120808692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).