(2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide

C16H20N4O3 — CID 52900898

IUPAC(2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C#N)Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C16H20N4O3/c1-19-13-5-4-11(9-14(13)20(2)16(19)22)8-12(10-17)15(21)18-6-7-23-3/h4-5,9,12H,6-8H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyNHTMKCUJVXACQF-LBPRGKRZSA-N
MW316.36 g/mol
LogP0.32
Rot. Bonds6

About (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide

(2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide (PubChem CID 52900898) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide
PubChem CID52900898
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)[C@H](C#N)Cc1ccc2c(c1)n(C)c(=O)n2C
InChIInChI=1S/C16H20N4O3/c1-19-13-5-4-11(9-14(13)20(2)16(19)22)8-12(10-17)15(21)18-6-7-23-3/h4-5,9,12H,6-8H2,1-3H3,(H,18,21)/t12-/m0/s1
InChIKeyNHTMKCUJVXACQF-LBPRGKRZSA-N
XLogP0.32
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)acetamide
CID 110772244
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-4-methoxybenzamide
CID 110785359
1-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3-propylurea
CID 110775432
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)acetic acid
CID 45157012
2-cyano-3-(4-propan-2-ylphenyl)-N-propylpropanamide
CID 112510646
N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]-3,4,5-triethoxybenzamide
CID 5305578
N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-[(4-methoxyphenyl)methyl]oxamide
CID 49295852
3-acetyl-N-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methyl]benzamide
CID 90651448
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)oxamide
CID 49295966
5-[[1-(3-methoxyphenyl)propan-2-ylamino]methyl]-1,3-dimethylbenzimidazol-2-one
CID 50983129
2-cyano-3-(4-cyanophenyl)-N-(3-pyrimidin-2-yloxypropyl)propanamide
CID 126837181
methyl 2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-oxoacetate
CID 112616455

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide?
The IUPAC name of (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide (CID 52900898) is (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide?
The canonical SMILES for (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide is COCCNC(=O)[C@H](C#N)Cc1ccc2c(c1)n(C)c(=O)n2C.
What is the InChIKey of (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide?
The InChIKey is NHTMKCUJVXACQF-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-19-13-5-4-11(9-14(13)20(2)16(19)22)8-12(10-17)15(21)18-6-7-23-3/h4-5,9,12H,6-8H2,1-3H3,(H,18,21)/t12-/m0/s1.
What are the key properties of (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide?
(2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide has a molecular weight of 316.36 g/mol, XLogP of 0.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 52900898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).