3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide

C21H26N4O3 — CID 24549090

IUPAC3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide
SMILESCCn1c(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)nc2ccccc21
InChIInChI=1S/C21H26N4O3/c1-2-24-17-10-6-5-9-16(17)23-18(24)13-22-19(26)11-12-25-20(27)14-7-3-4-8-15(14)21(25)28/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,26)
InChIKeyQZYPMEHGUYUNFV-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.24
Rot. Bonds6

About 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide

3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide (PubChem CID 24549090) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide
PubChem CID24549090
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide
SMILESCCn1c(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)nc2ccccc21
InChIInChI=1S/C21H26N4O3/c1-2-24-17-10-6-5-9-16(17)23-18(24)13-22-19(26)11-12-25-20(27)14-7-3-4-8-15(14)21(25)28/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,26)
InChIKeyQZYPMEHGUYUNFV-UHFFFAOYSA-N
XLogP2.24
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
CID 51510547
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 18116758
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(2-oxo-1,3-thiazolidin-3-yl)propanamide
CID 18098065
N-[(1-ethylbenzimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 16969775
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 18142627
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 46970605
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18121498
N-[(1-ethylbenzimidazol-2-yl)methyl]-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24549102
N-[(1-hexadecylbenzimidazol-2-yl)methyl]butanamide
CID 16968866
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970632
N-[[1-(2-methoxyethyl)benzimidazol-2-yl]methyl]butanamide
CID 16968967
1-cyclopropyl-N-[(1-ethylbenzimidazol-2-yl)methyl]methanamine
CID 43655424

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide (CID 24549090) is 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide is CCn1c(CNC(=O)CCN2C(=O)C3CCCCC3C2=O)nc2ccccc21.
What is the InChIKey of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide?
The InChIKey is QZYPMEHGUYUNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-24-17-10-6-5-9-16(17)23-18(24)13-22-19(26)11-12-25-20(27)14-7-3-4-8-15(14)21(25)28/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3,(H,22,26).
What are the key properties of 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide?
3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide has a molecular weight of 382.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide is sourced from PubChem (CID 24549090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).