1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

C22H34ClN3O3 — CID 120555251

IUPAC1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCCCCN1C(=O)CC(C(=O)NC2CCNCC2C)C1c1ccc(OC)cc1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-4-5-12-25-20(26)13-18(21(25)16-6-8-17(28-3)9-7-16)22(27)24-19-10-11-23-14-15(19)2;/h6-9,15,18-19,21,23H,4-5,10-14H2,1-3H3,(H,24,27);1H
InChIKeyXAAVKJGZDRMJOU-UHFFFAOYSA-N
MW423.99 g/mol
LogP2.92
Rot. Bonds7

About 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride

1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120555251) has the molecular formula C22H34ClN3O3 and a molecular weight of 423.99 g/mol. Its IUPAC name is 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
PubChem CID120555251
Molecular FormulaC22H34ClN3O3
Molecular Weight423.99 g/mol
Exact Mass423.23
IUPAC Name1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
SMILESCCCCN1C(=O)CC(C(=O)NC2CCNCC2C)C1c1ccc(OC)cc1.Cl
InChIInChI=1S/C22H33N3O3.ClH/c1-4-5-12-25-20(26)13-18(21(25)16-6-8-17(28-3)9-7-16)22(27)24-19-10-11-23-14-15(19)2;/h6-9,15,18-19,21,23H,4-5,10-14H2,1-3H3,(H,24,27);1H
InChIKeyXAAVKJGZDRMJOU-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.99
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-butyl-N-ethyl-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 51180359
(2S,3R)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982983
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 51982985
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 30476387
1-butyl-N-ethoxy-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 43048037
1-butyl-N-(3,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 24641086
(2S,3S)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
CID 30533551
1-butyl-N-ethyl-2-(4-methoxyphenyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 134005728
1-butyl-N-(4-ethylphenyl)-2-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18224722
(2R,3R)-1-butyl-2-(4-methoxyphenyl)-5-oxo-N-(1H-1,2,4-triazol-5-yl)pyrrolidine-3-carboxamide
CID 30864249
1-butyl-4-(1,4-diazepane-1-carbonyl)-5-(4-methoxyphenyl)pyrrolidin-2-one
CID 119414839
(2R,3S)-1-butyl-2-(4-methoxyphenyl)-N-[4-(2-methylpropanoylamino)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 35892676

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride (CID 120555251) is 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is CCCCN1C(=O)CC(C(=O)NC2CCNCC2C)C1c1ccc(OC)cc1.Cl.
What is the InChIKey of 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is XAAVKJGZDRMJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3.ClH/c1-4-5-12-25-20(26)13-18(21(25)16-6-8-17(28-3)9-7-16)22(27)24-19-10-11-23-14-15(19)2;/h6-9,15,18-19,21,23H,4-5,10-14H2,1-3H3,(H,24,27);1H.
What are the key properties of 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride?
1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 423.99 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(4-methoxyphenyl)-N-(3-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120555251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).