N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

C22H22N4O3 — CID 21008764

IUPACN-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2C1=O
InChIInChI=1S/C22H22N4O3/c1-13(2)9-10-26-21(28)15-8-7-14(11-16(15)22(26)29)20(27)23-12-19-24-17-5-3-4-6-18(17)25-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyGPCFMGKLXMFWDK-UHFFFAOYSA-N
MW390.44 g/mol
LogP3.13
Rot. Bonds6

About N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide

N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (PubChem CID 21008764) has the molecular formula C22H22N4O3 and a molecular weight of 390.44 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
PubChem CID21008764
Molecular FormulaC22H22N4O3
Molecular Weight390.44 g/mol
Exact Mass390.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)CCN1C(=O)c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2C1=O
InChIInChI=1S/C22H22N4O3/c1-13(2)9-10-26-21(28)15-8-7-14(11-16(15)22(26)29)20(27)23-12-19-24-17-5-3-4-6-18(17)25-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,27)(H,24,25)
InChIKeyGPCFMGKLXMFWDK-UHFFFAOYSA-N
XLogP3.13
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.13
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-(1H-benzimidazol-2-ylmethyl)-2-benzyl-1,3-dioxoisoindole-5-carboxamide
CID 112791052
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602
N-(1H-benzimidazol-2-ylmethyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 21008776
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032
2-[3-(1H-benzimidazol-2-yl)propyl]-1,3-dioxoisoindole-5-carboxylate
CID 5122026
N-(1H-benzimidazol-2-ylmethyl)-3-fluoro-4-methylbenzamide
CID 18105208
N-(1H-benzimidazol-2-ylmethyl)-3-methoxy-4-propan-2-yloxybenzamide
CID 51143987
N-(1H-benzimidazol-2-ylmethyl)-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 71829427
N-(1H-benzimidazol-2-ylmethyl)-2,3-diethylquinoxaline-6-carboxamide
CID 21008774
N-(1H-benzimidazol-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 18105110
N-(1H-benzimidazol-2-ylmethyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 21008804
2-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 134012176

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide (CID 21008764) is N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is CC(C)CCN1C(=O)c2ccc(C(=O)NCc3nc4ccccc4[nH]3)cc2C1=O.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is GPCFMGKLXMFWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3/c1-13(2)9-10-26-21(28)15-8-7-14(11-16(15)22(26)29)20(27)23-12-19-24-17-5-3-4-6-18(17)25-19/h3-8,11,13H,9-10,12H2,1-2H3,(H,23,27)(H,24,25).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide?
N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 390.44 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 21008764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).