2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide

C26H31N3O4 — CID 24782975

IUPAC2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1cccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCCC4C)cc3C2=O)c1
InChIInChI=1S/C26H31N3O4/c1-18-7-3-4-13-28(18)14-6-12-27-24(30)20-10-11-22-23(16-20)26(32)29(25(22)31)17-19-8-5-9-21(15-19)33-2/h5,8-11,15-16,18H,3-4,6-7,12-14,17H2,1-2H3,(H,27,30)
InChIKeyHHCYCZRAIJHVJF-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.49
Rot. Bonds8

About 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide

2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 24782975) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID24782975
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCOc1cccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCCC4C)cc3C2=O)c1
InChIInChI=1S/C26H31N3O4/c1-18-7-3-4-13-28(18)14-6-12-27-24(30)20-10-11-22-23(16-20)26(32)29(25(22)31)17-19-8-5-9-21(15-19)33-2/h5,8-11,15-16,18H,3-4,6-7,12-14,17H2,1-2H3,(H,27,30)
InChIKeyHHCYCZRAIJHVJF-UHFFFAOYSA-N
XLogP3.49
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3-methoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 24782980
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
2-(4-fluorophenyl)-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-1,3-dioxoisoindole-5-carboxamide
CID 9473131
N-[(3-methoxyphenyl)methyl]-6-[3-(2-methylpiperidin-1-yl)propoxy]naphthalene-2-carboxamide
CID 69074724
2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69277947
1-[1-(3-methoxyphenyl)propan-2-yl]-3-[3-(2-methylpiperidin-1-yl)propyl]urea
CID 86943734
methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
CID 60516453
N-[4-(2-methylpiperidin-1-yl)butyl]naphthalene-2-carboxamide
CID 51115795
1-[2-(3-methoxyphenyl)ethyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371129
4-[(3-methoxyphenyl)methyl]-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]piperazine-1-carboxamide
CID 125447918
N-[3-(2-methylpiperidin-1-yl)propyl]benzamide
CID 60668475
3-(3-methoxyphenyl)-N-[3-(2-methylpiperidin-1-yl)propyl]-2-(5-methyltetrazol-1-yl)propanamide
CID 47040948

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide (CID 24782975) is 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide is COc1cccc(CN2C(=O)c3ccc(C(=O)NCCCN4CCCCC4C)cc3C2=O)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is HHCYCZRAIJHVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-7-3-4-13-28(18)14-6-12-27-24(30)20-10-11-22-23(16-20)26(32)29(25(22)31)17-19-8-5-9-21(15-19)33-2/h5,8-11,15-16,18H,3-4,6-7,12-14,17H2,1-2H3,(H,27,30).
What are the key properties of 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide?
2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 449.55 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methyl]-N-[3-(2-methylpiperidin-1-yl)propyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 24782975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).