N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide

C21H25N3O — CID 2551138

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3O/c1-21(2,3)14-19(25)22-18(13-15-9-5-4-6-10-15)20-23-16-11-7-8-12-17(16)24-20/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyPSAXUMUZJDWYMN-SFHVURJKSA-N
MW335.45 g/mol
LogP4.40
Rot. Bonds5

About N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide (PubChem CID 2551138) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide
PubChem CID2551138
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N3O/c1-21(2,3)14-19(25)22-18(13-15-9-5-4-6-10-15)20-23-16-11-7-8-12-17(16)24-20/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1
InChIKeyPSAXUMUZJDWYMN-SFHVURJKSA-N
XLogP4.40
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide (CID 2551138) is N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide?
The InChIKey is PSAXUMUZJDWYMN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O/c1-21(2,3)14-19(25)22-18(13-15-9-5-4-6-10-15)20-23-16-11-7-8-12-17(16)24-20/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)/t18-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide has a molecular weight of 335.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-2-phenylethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 2551138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).