(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C21H26N4O4 — CID 9460877

IUPAC(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCOc1cc(C)c(CN(C)[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC
InChIInChI=1S/C21H26N4O4/c1-12-8-18(28-4)19(29-5)9-14(12)11-25(3)13(2)20(26)22-15-6-7-16-17(10-15)24-21(27)23-16/h6-10,13H,11H2,1-5H3,(H,22,26)(H2,23,24,27)/t13-/m1/s1
InChIKeyDWWNJWYLNDITHO-CYBMUJFWSA-N
MW398.46 g/mol
LogP2.64
Rot. Bonds7

About (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 9460877) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID9460877
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCOc1cc(C)c(CN(C)[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC
InChIInChI=1S/C21H26N4O4/c1-12-8-18(28-4)19(29-5)9-14(12)11-25(3)13(2)20(26)22-15-6-7-16-17(10-15)24-21(27)23-16/h6-10,13H,11H2,1-5H3,(H,22,26)(H2,23,24,27)/t13-/m1/s1
InChIKeyDWWNJWYLNDITHO-CYBMUJFWSA-N
XLogP2.64
TPSA99.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9494628
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 46631362
(2S)-N-(3-acetylphenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
CID 8550993
(2S)-N-(3-chloro-4-cyanophenyl)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
CID 9460940
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45352861
2-[(4-tert-butylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 45281424
(2S)-2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25491326
2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 55430703
(2R)-N-cyclopropyl-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanamide
CID 8680316
[(2S)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-methoxy-5-methylbenzoate
CID 9000228
(2R)-2-[methyl-[(4-oxo-3H-quinazolin-2-yl)methyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 135898082
(2R)-2-(2-methoxyanilino)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9274065

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 9460877) is (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is COc1cc(C)c(CN(C)[C@H](C)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1OC.
What is the InChIKey of (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is DWWNJWYLNDITHO-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12-8-18(28-4)19(29-5)9-14(12)11-25(3)13(2)20(26)22-15-6-7-16-17(10-15)24-21(27)23-16/h6-10,13H,11H2,1-5H3,(H,22,26)(H2,23,24,27)/t13-/m1/s1.
What are the key properties of (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
(2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 398.46 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 9460877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).