N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide

C21H27N3O2 — CID 18138324

IUPACN-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21
InChIInChI=1S/C21H27N3O2/c1-23-17-4-2-3-5-18(17)24(21(23)26)7-6-19(25)22-20-15-9-13-8-14(11-15)12-16(20)10-13/h2-5,13-16,20H,6-12H2,1H3,(H,22,25)
InChIKeyCSCMZJDNRUPQLG-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.67
Rot. Bonds4

About N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide

N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (PubChem CID 18138324) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
PubChem CID18138324
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC NameN-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
SMILESCn1c(=O)n(CCC(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21
InChIInChI=1S/C21H27N3O2/c1-23-17-4-2-3-5-18(17)24(21(23)26)7-6-19(25)22-20-15-9-13-8-14(11-15)12-16(20)10-13/h2-5,13-16,20H,6-12H2,1H3,(H,22,25)
InChIKeyCSCMZJDNRUPQLG-UHFFFAOYSA-N
XLogP2.67
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The IUPAC name of N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide (CID 18138324) is N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The canonical SMILES for N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is Cn1c(=O)n(CCC(=O)NC2C3CC4CC(C3)CC2C4)c2ccccc21.
What is the InChIKey of N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
The InChIKey is CSCMZJDNRUPQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-23-17-4-2-3-5-18(17)24(21(23)26)7-6-19(25)22-20-15-9-13-8-14(11-15)12-16(20)10-13/h2-5,13-16,20H,6-12H2,1H3,(H,22,25).
What are the key properties of N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide?
N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide has a molecular weight of 353.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide is sourced from PubChem (CID 18138324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).