N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide

C21H25BrN2O4 — CID 14894161

IUPACN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide
SMILESCOc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIInChI=1S/C21H25BrN2O4/c1-27-17-11-16(22)19(25)18(20(17)28-2)21(26)23-12-15-9-6-10-24(15)13-14-7-4-3-5-8-14/h3-5,7-8,11,15,25H,6,9-10,12-13H2,1-2H3,(H,23,26)/t15-/m1/s1
InChIKeyNCLVLZIXBDQXSP-OAHLLOKOSA-N
MW449.35 g/mol
LogP3.57
Rot. Bonds7

About N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide

N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide (PubChem CID 14894161) has the molecular formula C21H25BrN2O4 and a molecular weight of 449.35 g/mol. Its IUPAC name is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide.

Molecular Properties

Compound NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide
PubChem CID14894161
Molecular FormulaC21H25BrN2O4
Molecular Weight449.35 g/mol
Exact Mass448.10
IUPAC NameN-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide
SMILESCOc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC
InChIInChI=1S/C21H25BrN2O4/c1-27-17-11-16(22)19(25)18(20(17)28-2)21(26)23-12-15-9-6-10-24(15)13-14-7-4-3-5-8-14/h3-5,7-8,11,15,25H,6,9-10,12-13H2,1-2H3,(H,23,26)/t15-/m1/s1
InChIKeyNCLVLZIXBDQXSP-OAHLLOKOSA-N
XLogP3.57
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-5,6-dimethoxybenzamide
CID 14076876
3,5-dibromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-6-methoxybenzamide;hydrochloride
CID 88691958
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5-iodo-6-methoxybenzamide
CID 10345188
N-[(1-ethylpyrrolidin-2-yl)methyl]-2-hydroxy-5,6-dimethoxy-3-methylbenzamide
CID 19738289
N-[(1-benzylpiperidin-2-yl)methyl]-2-methoxybenzamide
CID 47082197
3-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,6-dimethoxybenzamide;hydrate;hydrochloride
CID 22734987
5-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2,3-dihydroxy-6-methoxybenzamide
CID 10022203
3-bromo-6-hydroxy-2-methoxy-N-[(1-propylpyrrolidin-2-yl)methyl]benzamide;hydrochloride
CID 21282684
N-[(1-benzylpyrrolidin-2-yl)methyl]-5-(methanesulfonamido)-2-methoxy-4-methylbenzamide
CID 12849710
[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate
CID 13493835
methyl 3-[(1-benzylpiperidin-2-yl)methylcarbamoyl]benzoate
CID 60595175
5-chloro-3-ethyl-N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide
CID 6093347

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide?
The IUPAC name of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide (CID 14894161) is N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide.
What is the SMILES notation for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide?
The canonical SMILES for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide is COc1cc(Br)c(O)c(C(=O)NC[C@H]2CCCN2Cc2ccccc2)c1OC.
What is the InChIKey of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide?
The InChIKey is NCLVLZIXBDQXSP-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25BrN2O4/c1-27-17-11-16(22)19(25)18(20(17)28-2)21(26)23-12-15-9-6-10-24(15)13-14-7-4-3-5-8-14/h3-5,7-8,11,15,25H,6,9-10,12-13H2,1-2H3,(H,23,26)/t15-/m1/s1.
What are the key properties of N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide?
N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide has a molecular weight of 449.35 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-1-benzylpyrrolidin-2-yl]methyl]-3-bromo-2-hydroxy-5,6-dimethoxybenzamide is sourced from PubChem (CID 14894161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).