N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

C17H22Cl2N4O4 — CID 120838788

IUPACN-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1cc(-c2noc(CCNC(=O)C3CCCN3)n2)cc(Cl)c1OC.Cl
InChIInChI=1S/C17H21ClN4O4.ClH/c1-24-13-9-10(8-11(18)15(13)25-2)16-21-14(26-22-16)5-7-20-17(23)12-4-3-6-19-12;/h8-9,12,19H,3-7H2,1-2H3,(H,20,23);1H
InChIKeyBISNATJIBJOFBU-UHFFFAOYSA-N
MW417.29 g/mol
LogP2.24
Rot. Bonds7

About N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride

N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 120838788) has the molecular formula C17H22Cl2N4O4 and a molecular weight of 417.29 g/mol. Its IUPAC name is N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID120838788
Molecular FormulaC17H22Cl2N4O4
Molecular Weight417.29 g/mol
Exact Mass416.10
IUPAC NameN-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCOc1cc(-c2noc(CCNC(=O)C3CCCN3)n2)cc(Cl)c1OC.Cl
InChIInChI=1S/C17H21ClN4O4.ClH/c1-24-13-9-10(8-11(18)15(13)25-2)16-21-14(26-22-16)5-7-20-17(23)12-4-3-6-19-12;/h8-9,12,19H,3-7H2,1-2H3,(H,20,23);1H
InChIKeyBISNATJIBJOFBU-UHFFFAOYSA-N
XLogP2.24
TPSA98.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.29
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119326195
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120837950
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-3-ylpropanamide;hydrochloride
CID 119427804
N-[2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide
CID 120838741
4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 119402803
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83285433
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201271
N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 60955513
N-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120837646
N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanecarboxamide
CID 42797708
N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-2-carboxamide;hydrochloride
CID 119263802

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride (CID 120838788) is N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is COc1cc(-c2noc(CCNC(=O)C3CCCN3)n2)cc(Cl)c1OC.Cl.
What is the InChIKey of N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is BISNATJIBJOFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O4.ClH/c1-24-13-9-10(8-11(18)15(13)25-2)16-21-14(26-22-16)5-7-20-17(23)12-4-3-6-19-12;/h8-9,12,19H,3-7H2,1-2H3,(H,20,23);1H.
What are the key properties of N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride?
N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 417.29 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 120838788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).