N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide

C21H25BrN2O3 — CID 14894156

IUPACN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide
SMILESCOc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIInChI=1S/C21H25BrN2O3/c1-26-19-12-16(22)11-18(20(19)27-2)21(25)23-13-17-9-6-10-24(17)14-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyVQFIJOMUUDIPOY-QGZVFWFLSA-N
MW433.35 g/mol
LogP3.86
Rot. Bonds7

About N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide

N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide (PubChem CID 14894156) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide
PubChem CID14894156
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide
SMILESCOc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIInChI=1S/C21H25BrN2O3/c1-26-19-12-16(22)11-18(20(19)27-2)21(25)23-13-17-9-6-10-24(17)14-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,23,25)/t17-/m1/s1
InChIKeyVQFIJOMUUDIPOY-QGZVFWFLSA-N
XLogP3.86
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide?
The IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide (CID 14894156) is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide?
The canonical SMILES for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide is COc1cc(Br)cc(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC.
What is the InChIKey of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide?
The InChIKey is VQFIJOMUUDIPOY-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-26-19-12-16(22)11-18(20(19)27-2)21(25)23-13-17-9-6-10-24(17)14-15-7-4-3-5-8-15/h3-5,7-8,11-12,17H,6,9-10,13-14H2,1-2H3,(H,23,25)/t17-/m1/s1.
What are the key properties of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide?
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide has a molecular weight of 433.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-5-bromo-2,3-dimethoxybenzamide is sourced from PubChem (CID 14894156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).