2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide

C23H31N5O3 — CID 40604553

IUPAC2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
SMILESCCN(CC)CCn1c(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)nc2ccccc21
InChIInChI=1S/C23H31N5O3/c1-3-26(4-2)13-14-27-19-12-8-7-11-18(19)24-23(27)25-20(29)15-28-21(30)16-9-5-6-10-17(16)22(28)31/h7-8,11-12,16-17H,3-6,9-10,13-15H2,1-2H3,(H,24,25,29)/t16-,17-/m0/s1
InChIKeyFATJGJMVWKGCES-IRXDYDNUSA-N
MW425.53 g/mol
LogP2.49
Rot. Bonds8

About 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide

2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide (PubChem CID 40604553) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
PubChem CID40604553
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
SMILESCCN(CC)CCn1c(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)nc2ccccc21
InChIInChI=1S/C23H31N5O3/c1-3-26(4-2)13-14-27-19-12-8-7-11-18(19)24-23(27)25-20(29)15-28-21(30)16-9-5-6-10-17(16)22(28)31/h7-8,11-12,16-17H,3-6,9-10,13-15H2,1-2H3,(H,24,25,29)/t16-,17-/m0/s1
InChIKeyFATJGJMVWKGCES-IRXDYDNUSA-N
XLogP2.49
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
CID 6611163
2-[2-[[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19482801
2-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide
CID 19520547
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46692780
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-(5-oxo-4-thiophen-2-yltetrazol-1-yl)acetamide
CID 18289502
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-quinolin-2-ylacetamide
CID 94820253
2-[(4R)-4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(1-propylbenzimidazol-2-yl)acetamide
CID 40954141
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 52549619
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-phenyl-2-pyrrolidin-1-ylacetamide
CID 56556521
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-2-methylpyrazole-3-carboxamide
CID 19475551
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 46692768
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 42030130

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide?
The IUPAC name of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide (CID 40604553) is 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide.
What is the SMILES notation for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide?
The canonical SMILES for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide is CCN(CC)CCn1c(NC(=O)CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)nc2ccccc21.
What is the InChIKey of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide?
The InChIKey is FATJGJMVWKGCES-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-3-26(4-2)13-14-27-19-12-8-7-11-18(19)24-23(27)25-20(29)15-28-21(30)16-9-5-6-10-17(16)22(28)31/h7-8,11-12,16-17H,3-6,9-10,13-15H2,1-2H3,(H,24,25,29)/t16-,17-/m0/s1.
What are the key properties of 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide?
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]acetamide is sourced from PubChem (CID 40604553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).