N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide

C21H25N3O3 — CID 42887911

IUPACN-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(CN2C(=O)C3CC=CCC3C2=O)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c25-19(15-6-2-1-3-7-15)22-16-10-12-23(13-11-16)14-24-20(26)17-8-4-5-9-18(17)21(24)27/h1-7,16-18H,8-14H2,(H,22,25)
InChIKeyJROOJWCMTDDZCR-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.79
Rot. Bonds4

About N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide

N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide (PubChem CID 42887911) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide
PubChem CID42887911
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC NameN-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(CN2C(=O)C3CC=CCC3C2=O)CC1)c1ccccc1
InChIInChI=1S/C21H25N3O3/c25-19(15-6-2-1-3-7-15)22-16-10-12-23(13-11-16)14-24-20(26)17-8-4-5-9-18(17)21(24)27/h1-7,16-18H,8-14H2,(H,22,25)
InChIKeyJROOJWCMTDDZCR-UHFFFAOYSA-N
XLogP1.79
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
CID 17466400
N-[1-(benzimidazol-1-ylmethyl)piperidin-4-yl]benzamide
CID 18142091
ethane;N-(1-methylpiperidin-4-yl)benzamide
CID 142009687
N-[1-[(4-methylphenyl)methyl]piperidin-4-yl]benzamide
CID 2729497
N-[1-(2-cyclohexylethyl)piperidin-4-yl]benzamide
CID 21413269
3-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-N-cyclopropylbenzamide
CID 26004051
N-[1-[(3-ethyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperidin-4-yl]benzamide
CID 26000412
N-[1-(naphthalen-1-ylmethyl)piperidin-4-yl]benzamide
CID 2802697
N-[1-[(5-methyl-2-sulfanylidene-1,3,4-thiadiazol-3-yl)methyl]piperidin-4-yl]benzamide
CID 17461272
N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]benzamide
CID 108555965
N-[1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-yl]benzamide
CID 21413261
N-[1-[(3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]piperidin-4-yl]benzamide
CID 17479548

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide (CID 42887911) is N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide is O=C(NC1CCN(CN2C(=O)C3CC=CCC3C2=O)CC1)c1ccccc1.
What is the InChIKey of N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide?
The InChIKey is JROOJWCMTDDZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c25-19(15-6-2-1-3-7-15)22-16-10-12-23(13-11-16)14-24-20(26)17-8-4-5-9-18(17)21(24)27/h1-7,16-18H,8-14H2,(H,22,25).
What are the key properties of N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide?
N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide has a molecular weight of 367.45 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)methyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 42887911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).