4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide

C15H21BrN2O2 — CID 95238744

IUPAC4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCOCCN1CC[C@@H](CNC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2O2/c1-20-9-8-18-7-6-12(11-18)10-17-15(19)13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyXIWGMSUTJNTLFH-LBPRGKRZSA-N
MW341.25 g/mol
LogP2.15
Rot. Bonds6

About 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide

4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide (PubChem CID 95238744) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
PubChem CID95238744
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
SMILESCOCCN1CC[C@@H](CNC(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H21BrN2O2/c1-20-9-8-18-7-6-12(11-18)10-17-15(19)13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3,(H,17,19)/t12-/m0/s1
InChIKeyXIWGMSUTJNTLFH-LBPRGKRZSA-N
XLogP2.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895556
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
4-methoxy-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]benzamide
CID 16895498
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-(1-methylimidazol-2-yl)benzamide
CID 126448828
4-(1-ethylpyrazol-4-yl)-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide
CID 125445471
3-(cyclopropanecarbonylamino)-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 50982203
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2-(methoxymethyl)benzamide
CID 95238690
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 71880041
5-hydroxy-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]pyridine-2-carboxamide
CID 118782526
6-methoxy-N-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 125169256
tert-butyl 3-[[(4-bromobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 78047404
4-bromo-N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1H-pyrrole-2-carboxamide
CID 71879932

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide (CID 95238744) is 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide is COCCN1CC[C@@H](CNC(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide?
The InChIKey is XIWGMSUTJNTLFH-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-20-9-8-18-7-6-12(11-18)10-17-15(19)13-2-4-14(16)5-3-13/h2-5,12H,6-11H2,1H3,(H,17,19)/t12-/m0/s1.
What are the key properties of 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide?
4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide has a molecular weight of 341.25 g/mol, XLogP of 2.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 95238744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).