N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

C21H26ClFN2O3 — CID 171712860

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCOc1cccc(CNC(=O)c2cc(CC3CCNC3)ccc2F)c1OC.Cl
InChIInChI=1S/C21H25FN2O3.ClH/c1-26-19-5-3-4-16(20(19)27-2)13-24-21(25)17-11-14(6-7-18(17)22)10-15-8-9-23-12-15;/h3-7,11,15,23H,8-10,12-13H2,1-2H3,(H,24,25);1H
InChIKeyNDFZLHWMNNABQB-UHFFFAOYSA-N
MW408.90 g/mol
LogP3.35
Rot. Bonds7

About N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride

N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (PubChem CID 171712860) has the molecular formula C21H26ClFN2O3 and a molecular weight of 408.90 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
PubChem CID171712860
Molecular FormulaC21H26ClFN2O3
Molecular Weight408.90 g/mol
Exact Mass408.16
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
SMILESCOc1cccc(CNC(=O)c2cc(CC3CCNC3)ccc2F)c1OC.Cl
InChIInChI=1S/C21H25FN2O3.ClH/c1-26-19-5-3-4-16(20(19)27-2)13-24-21(25)17-11-14(6-7-18(17)22)10-15-8-9-23-12-15;/h3-7,11,15,23H,8-10,12-13H2,1-2H3,(H,24,25);1H
InChIKeyNDFZLHWMNNABQB-UHFFFAOYSA-N
XLogP3.35
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.90
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-difluorophenyl)methyl]-2-(piperidin-4-ylmethyl)benzamide
CID 166209181
2-fluoro-5-(pyrrolidin-3-ylmethyl)-N-[3-(2H-tetrazol-5-yl)propyl]benzamide;hydrochloride
CID 171711219
N-[(2-methoxyphenyl)methyl]-4-(piperidin-3-ylmethyl)benzamide
CID 56900934
2,3,4-trimethoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119535878
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride
CID 171707945
2-bromo-5-chloro-N-[(2,3-dimethoxyphenyl)methyl]benzamide
CID 78851822
N-[(2-fluorophenyl)methyl]-2,3-dimethoxybenzamide
CID 17068329
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
5-fluoro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537854
2,5-bis(pyrrolidin-3-ylmethyl)benzamide
CID 152557233
2,5-difluoro-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119534638
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride (CID 171712860) is N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is COc1cccc(CNC(=O)c2cc(CC3CCNC3)ccc2F)c1OC.Cl.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
The InChIKey is NDFZLHWMNNABQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3.ClH/c1-26-19-5-3-4-16(20(19)27-2)13-24-21(25)17-11-14(6-7-18(17)22)10-15-8-9-23-12-15;/h3-7,11,15,23H,8-10,12-13H2,1-2H3,(H,24,25);1H.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride?
N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride has a molecular weight of 408.90 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-fluoro-5-(pyrrolidin-3-ylmethyl)benzamide;hydrochloride is sourced from PubChem (CID 171712860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).