N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride

C22H29ClN2O4 — CID 154909146

IUPACN-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride
SMILESCOc1cc(-c2cccc(C(=O)NCC[C@H]3CCCN3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-26-19-13-17(14-20(27-2)21(19)28-3)15-6-4-7-16(12-15)22(25)24-11-9-18-8-5-10-23-18;/h4,6-7,12-14,18,23H,5,8-11H2,1-3H3,(H,24,25);1H/t18-;/m1./s1
InChIKeyTWIQTKXLGNCZPT-GMUIIQOCSA-N
MW420.94 g/mol
LogP3.67
Rot. Bonds8

About N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride

N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride (PubChem CID 154909146) has the molecular formula C22H29ClN2O4 and a molecular weight of 420.94 g/mol. Its IUPAC name is N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride
PubChem CID154909146
Molecular FormulaC22H29ClN2O4
Molecular Weight420.94 g/mol
Exact Mass420.18
IUPAC NameN-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride
SMILESCOc1cc(-c2cccc(C(=O)NCC[C@H]3CCCN3)c2)cc(OC)c1OC.Cl
InChIInChI=1S/C22H28N2O4.ClH/c1-26-19-13-17(14-20(27-2)21(19)28-3)15-6-4-7-16(12-15)22(25)24-11-9-18-8-5-10-23-18;/h4,6-7,12-14,18,23H,5,8-11H2,1-3H3,(H,24,25);1H/t18-;/m1./s1
InChIKeyTWIQTKXLGNCZPT-GMUIIQOCSA-N
XLogP3.67
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-methoxy-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzamide
CID 104955125
3-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzene-1,3-dicarboxamide
CID 104955014
3-propan-2-yloxy-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793671
3-(3,4-difluoro-5-hydroxyphenyl)-N-[2-[(2S)-piperidin-2-yl]ethyl]benzamide
CID 126449277
N-(2-piperidin-2-ylethyl)-3-propan-2-yloxybenzamide
CID 62919974
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]naphthalene-2-carboxamide
CID 104971760
3-methoxy-4-methyl-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119509893
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-1H-indole-6-carboxamide
CID 104971741
3-(4-fluorophenyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;hydrochloride
CID 154911098
2-methoxy-3-nitro-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793929
3-bromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzamide
CID 114793684
4-(4-methoxy-2-methylphenyl)-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzamide
CID 118770252

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride?
The IUPAC name of N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride (CID 154909146) is N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride.
What is the SMILES notation for N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride?
The canonical SMILES for N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride is COc1cc(-c2cccc(C(=O)NCC[C@H]3CCCN3)c2)cc(OC)c1OC.Cl.
What is the InChIKey of N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride?
The InChIKey is TWIQTKXLGNCZPT-GMUIIQOCSA-N. The full InChI is InChI=1S/C22H28N2O4.ClH/c1-26-19-13-17(14-20(27-2)21(19)28-3)15-6-4-7-16(12-15)22(25)24-11-9-18-8-5-10-23-18;/h4,6-7,12-14,18,23H,5,8-11H2,1-3H3,(H,24,25);1H/t18-;/m1./s1.
What are the key properties of N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride?
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)benzamide;hydrochloride is sourced from PubChem (CID 154909146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).