(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

C21H21N3O — CID 25390317

IUPAC(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c([C@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C21H21N3O/c1-21(2,3)15-11-9-14(10-12-15)19(25)16(13-22)20-23-17-7-5-6-8-18(17)24(20)4/h5-12,16H,1-4H3/t16-/m1/s1
InChIKeyAMOYUDNYHSWBRD-MRXNPFEDSA-N
MW331.42 g/mol
LogP4.36
Rot. Bonds3

About (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile

(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (PubChem CID 25390317) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
PubChem CID25390317
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
SMILESCn1c([C@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc21
InChIInChI=1S/C21H21N3O/c1-21(2,3)15-11-9-14(10-12-15)19(25)16(13-22)20-23-17-7-5-6-8-18(17)24(20)4/h5-12,16H,1-4H3/t16-/m1/s1
InChIKeyAMOYUDNYHSWBRD-MRXNPFEDSA-N
XLogP4.36
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(2,1,3-benzothiadiazol-5-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 129358178
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanenitrile
CID 78869260
(2R)-2-(1-methylbenzimidazol-2-yl)-3-(1-methylbenzimidazol-5-yl)-3-oxopropanenitrile
CID 97254457
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
2-(1-methylbenzimidazol-2-yl)-3-oxo-3-(4-oxo-3H-phthalazin-1-yl)propanenitrile
CID 4791990
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 78895479
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
3-(4-tert-butylphenyl)-3-hydroxy-2-(1-methylbenzimidazol-2-yl)prop-2-enenitrile
CID 3286676
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile
CID 25333684
2-(1-methylbenzimidazol-2-yl)-3-(6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-3-oxopropanenitrile
CID 86977589

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The IUPAC name of (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile (CID 25390317) is (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The canonical SMILES for (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is Cn1c([C@H](C#N)C(=O)c2ccc(C(C)(C)C)cc2)nc2ccccc21.
What is the InChIKey of (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
The InChIKey is AMOYUDNYHSWBRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21N3O/c1-21(2,3)15-11-9-14(10-12-15)19(25)16(13-22)20-23-17-7-5-6-8-18(17)24(20)4/h5-12,16H,1-4H3/t16-/m1/s1.
What are the key properties of (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile?
(2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile has a molecular weight of 331.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-tert-butylphenyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 25390317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).