(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide

C21H25N3O3 — CID 28633022

IUPAC(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C21H25N3O3/c1-6-18(27-19-9-7-8-13(2)14(19)3)20(25)22-15-10-11-16-17(12-15)24(5)21(26)23(16)4/h7-12,18H,6H2,1-5H3,(H,22,25)/t18-/m0/s1
InChIKeyDVHBTYIPDDIZSJ-SFHVURJKSA-N
MW367.45 g/mol
LogP3.29
Rot. Bonds5

About (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide

(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide (PubChem CID 28633022) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide
PubChem CID28633022
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide
SMILESCC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C21H25N3O3/c1-6-18(27-19-9-7-8-13(2)14(19)3)20(25)22-15-10-11-16-17(12-15)24(5)21(26)23(16)4/h7-12,18H,6H2,1-5H3,(H,22,25)/t18-/m0/s1
InChIKeyDVHBTYIPDDIZSJ-SFHVURJKSA-N
XLogP3.29
TPSA65.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2-methoxyphenoxy)butanamide
CID 7443433
N-(3,4-dimethoxyphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 43910432
(2S)-N-(3-chlorophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 92682220
(2S)-2-(2,3-dimethylphenoxy)-N-(3-propan-2-yloxyphenyl)butanamide
CID 28575504
(2R)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)butanamide
CID 92647011
(2R)-2-(2,3-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 92679319
N-(4-bromophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 43885352
(2R)-2-(2,3-dimethylphenoxy)-N-[4-(trifluoromethyl)phenyl]butanamide
CID 28958403
(2S)-N-(3-chloro-4-fluorophenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 94012112
2-(2,3-dimethylphenoxy)-N-(4-piperidin-1-ylphenyl)butanamide
CID 133166851
2-(2,3-dimethylphenoxy)-N-(2,6-dimethylphenyl)butanamide
CID 46770326
(2S)-N-(4-butylphenyl)-2-(2,3-dimethylphenoxy)butanamide
CID 94015885

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide?
The IUPAC name of (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide (CID 28633022) is (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide.
What is the SMILES notation for (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide?
The canonical SMILES for (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide is CC[C@H](Oc1cccc(C)c1C)C(=O)Nc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide?
The InChIKey is DVHBTYIPDDIZSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-6-18(27-19-9-7-8-13(2)14(19)3)20(25)22-15-10-11-16-17(12-15)24(5)21(26)23(16)4/h7-12,18H,6H2,1-5H3,(H,22,25)/t18-/m0/s1.
What are the key properties of (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide?
(2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide has a molecular weight of 367.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-(2,3-dimethylphenoxy)butanamide is sourced from PubChem (CID 28633022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).