3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride

C21H29Cl2N3O2 — CID 119537303

IUPAC3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride
SMILESCc1cc(C(=O)NCCC2CCNC2)cc(C)c1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C21H27N3O2.2ClH/c1-15-10-19(21(25)24-9-6-17-5-8-23-12-17)11-16(2)20(15)26-14-18-4-3-7-22-13-18;;/h3-4,7,10-11,13,17,23H,5-6,8-9,12,14H2,1-2H3,(H,24,25);2*1H
InChIKeyJLMOJDDEZDXQNQ-UHFFFAOYSA-N
MW426.39 g/mol
LogP3.85
Rot. Bonds7

About 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride

3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride (PubChem CID 119537303) has the molecular formula C21H29Cl2N3O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride
PubChem CID119537303
Molecular FormulaC21H29Cl2N3O2
Molecular Weight426.39 g/mol
Exact Mass425.16
IUPAC Name3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride
SMILESCc1cc(C(=O)NCCC2CCNC2)cc(C)c1OCc1cccnc1.Cl.Cl
InChIInChI=1S/C21H27N3O2.2ClH/c1-15-10-19(21(25)24-9-6-17-5-8-23-12-17)11-16(2)20(15)26-14-18-4-3-7-22-13-18;;/h3-4,7,10-11,13,17,23H,5-6,8-9,12,14H2,1-2H3,(H,24,25);2*1H
InChIKeyJLMOJDDEZDXQNQ-UHFFFAOYSA-N
XLogP3.85
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,5-dimethyl-N-[2-(methylamino)ethyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 119503562
N,3,5-trimethyl-4-(pyridin-3-ylmethoxy)-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 124613865
3-ethoxy-N-(2-piperidin-3-ylethyl)-4-(pyridin-3-ylmethoxy)benzamide
CID 119556374
3,5-dimethyl-N-[2-(pyrazin-2-ylamino)ethyl]-4-(pyridin-3-ylmethoxy)benzamide
CID 47031577
3,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119537772
N,3,5-trimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 166187994
N'-[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]pyridine-3-carbohydrazide
CID 39716937
3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;hydrochloride
CID 119535772
N-[3-(furan-2-ylmethoxy)propyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 55853611
3-cyclopropyl-2-[[3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzoyl]amino]propanoic acid
CID 120535842
N-[3-[4-(dimethylamino)phenyl]propyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide
CID 46453709
N-[2-(aminomethyl)cyclopentyl]-3,5-dimethyl-4-(pyridin-3-ylmethoxy)benzamide;dihydrochloride
CID 119604417

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride?
The IUPAC name of 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride (CID 119537303) is 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride.
What is the SMILES notation for 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride?
The canonical SMILES for 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride is Cc1cc(C(=O)NCCC2CCNC2)cc(C)c1OCc1cccnc1.Cl.Cl.
What is the InChIKey of 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride?
The InChIKey is JLMOJDDEZDXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.2ClH/c1-15-10-19(21(25)24-9-6-17-5-8-23-12-17)11-16(2)20(15)26-14-18-4-3-7-22-13-18;;/h3-4,7,10-11,13,17,23H,5-6,8-9,12,14H2,1-2H3,(H,24,25);2*1H.
What are the key properties of 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride?
3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride has a molecular weight of 426.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(pyridin-3-ylmethoxy)-N-(2-pyrrolidin-3-ylethyl)benzamide;dihydrochloride is sourced from PubChem (CID 119537303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).