N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C22H28N4O3 — CID 51158145

IUPACN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C)C(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H28N4O3/c1-13(2)19(20-23-16-9-5-6-10-17(16)24-20)25-18(27)11-12-26-21(28)14-7-3-4-8-15(14)22(26)29/h5-6,9-10,13-15,19H,3-4,7-8,11-12H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyXZIYDXONNOQRIG-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.94
Rot. Bonds6

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

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 51158145) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID51158145
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCC(C)C(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C22H28N4O3/c1-13(2)19(20-23-16-9-5-6-10-17(16)24-20)25-18(27)11-12-26-21(28)14-7-3-4-8-15(14)22(26)29/h5-6,9-10,13-15,19H,3-4,7-8,11-12H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyXZIYDXONNOQRIG-UHFFFAOYSA-N
XLogP2.94
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxopyrrolo[3,4-c]pyridin-2-yl)propanamide
CID 118985729
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-oxo-1H-isoindol-2-yl)propanamide
CID 124855705
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(4R)-2,5-dioxo-1-phenylimidazolidin-4-yl]propanamide
CID 124850212
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-4-pyrazol-1-ylbutanamide
CID 71827916
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 9120351
(2S)-5-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-(1H-benzimidazol-2-yl)-3-oxopentanenitrile
CID 7072115
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111331862
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 51205905
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]propanamide
CID 75491390

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 51158145) is N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CC(C)C(NC(=O)CCN1C(=O)C2CCCCC2C1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is XZIYDXONNOQRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-13(2)19(20-23-16-9-5-6-10-17(16)24-20)25-18(27)11-12-26-21(28)14-7-3-4-8-15(14)22(26)29/h5-6,9-10,13-15,19H,3-4,7-8,11-12H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 396.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 51158145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).