4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride

C21H26ClN3O3 — CID 154904287

IUPAC4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride
SMILESCNC(=O)c1ccc(OC)c(-c2ccc(C(=O)NC[C@@H]3CCCN3)cc2)c1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-22-20(25)16-9-10-19(27-2)18(12-16)14-5-7-15(8-6-14)21(26)24-13-17-4-3-11-23-17;/h5-10,12,17,23H,3-4,11,13H2,1-2H3,(H,22,25)(H,24,26);1H/t17-;/m0./s1
InChIKeyHQHMCSOOPFLWGF-LMOVPXPDSA-N
MW403.91 g/mol
LogP2.63
Rot. Bonds6

About 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride

4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride (PubChem CID 154904287) has the molecular formula C21H26ClN3O3 and a molecular weight of 403.91 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride
PubChem CID154904287
Molecular FormulaC21H26ClN3O3
Molecular Weight403.91 g/mol
Exact Mass403.17
IUPAC Name4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride
SMILESCNC(=O)c1ccc(OC)c(-c2ccc(C(=O)NC[C@@H]3CCCN3)cc2)c1.Cl
InChIInChI=1S/C21H25N3O3.ClH/c1-22-20(25)16-9-10-19(27-2)18(12-16)14-5-7-15(8-6-14)21(26)24-13-17-4-3-11-23-17;/h5-10,12,17,23H,3-4,11,13H2,1-2H3,(H,22,25)(H,24,26);1H/t17-;/m0./s1
InChIKeyHQHMCSOOPFLWGF-LMOVPXPDSA-N
XLogP2.63
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893
3-(dimethylsulfamoyl)-4-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512431
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512053
5-chloro-2-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119513727
3-methoxy-4-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 115736888
3-bromo-4-ethoxy-5-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509775
N-(pyrrolidin-2-ylmethyl)naphthalene-2-carboxamide;hydrochloride
CID 119514272
4-(difluoromethoxy)-3,5-dimethoxy-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514863
3-fluoro-4-methoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 104955125
4-ethoxy-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119512043
4-(2-methoxyethylsulfonyl)-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119511489
4-(4-methoxy-2-methylphenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 118770252

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride?
The IUPAC name of 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride (CID 154904287) is 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride is CNC(=O)c1ccc(OC)c(-c2ccc(C(=O)NC[C@@H]3CCCN3)cc2)c1.Cl.
What is the InChIKey of 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride?
The InChIKey is HQHMCSOOPFLWGF-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H25N3O3.ClH/c1-22-20(25)16-9-10-19(27-2)18(12-16)14-5-7-15(8-6-14)21(26)24-13-17-4-3-11-23-17;/h5-10,12,17,23H,3-4,11,13H2,1-2H3,(H,22,25)(H,24,26);1H/t17-;/m0./s1.
What are the key properties of 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride?
4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 2.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-[4-[[(2S)-pyrrolidin-2-yl]methylcarbamoyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 154904287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).