4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide

C13H16BrClN2O — CID 124572243

IUPAC4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
SMILESCN1CC[C@@H](CNC(=O)c2ccc(Br)c(Cl)c2)C1
InChIInChI=1S/C13H16BrClN2O/c1-17-5-4-9(8-17)7-16-13(18)10-2-3-11(14)12(15)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyRKSXSAKAUGIYHY-VIFPVBQESA-N
MW331.64 g/mol
LogP2.78
Rot. Bonds3

About 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide

4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide (PubChem CID 124572243) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
PubChem CID124572243
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide
SMILESCN1CC[C@@H](CNC(=O)c2ccc(Br)c(Cl)c2)C1
InChIInChI=1S/C13H16BrClN2O/c1-17-5-4-9(8-17)7-16-13(18)10-2-3-11(14)12(15)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)/t9-/m0/s1
InChIKeyRKSXSAKAUGIYHY-VIFPVBQESA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-hydroxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 103872705
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CID 81005125
4-[(1-methylpyrrolidin-3-yl)methylcarbamoyl]benzoic acid
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4-bromo-3-chloro-N-(piperidin-4-ylmethyl)benzamide
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4-bromo-3-chloro-N-(oxan-4-ylmethyl)benzamide
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CID 122148776
3,4-dimethoxy-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 110737466
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
4-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-3-hydroxybenzamide
CID 103872708
4-bromo-3-chloro-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 80965947
4-bromo-3-chloro-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 81295151
4-bromo-3-methyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 115770297

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide (CID 124572243) is 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide is CN1CC[C@@H](CNC(=O)c2ccc(Br)c(Cl)c2)C1.
What is the InChIKey of 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide?
The InChIKey is RKSXSAKAUGIYHY-VIFPVBQESA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-17-5-4-9(8-17)7-16-13(18)10-2-3-11(14)12(15)6-10/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,18)/t9-/m0/s1.
What are the key properties of 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide?
4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide has a molecular weight of 331.64 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 124572243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).