methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate

C20H22N2O2 — CID 73099575

IUPACmethyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-4)22(3)17-11-9-15(10-12-17)18-8-6-5-7-16(18)13-21/h5-12,14,19H,1-4H3/t19-/m0/s1
InChIKeyHEURNQMGVGNNMJ-IBGZPJMESA-N
MW322.41 g/mol
LogP3.86
Rot. Bonds5

About methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate

methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate (PubChem CID 73099575) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate
PubChem CID73099575
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Namemethyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N(C)c1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-4)22(3)17-11-9-15(10-12-17)18-8-6-5-7-16(18)13-21/h5-12,14,19H,1-4H3/t19-/m0/s1
InChIKeyHEURNQMGVGNNMJ-IBGZPJMESA-N
XLogP3.86
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-[[4-(2-cyanophenyl)phenyl]methyl-pentanoylamino]-3-methylbutanoate
CID 66577388
tert-butyl N-[4-(2-cyanophenyl)phenyl]-N-methylcarbamate
CID 67667245
2-[4-[di(propan-2-yl)amino]phenyl]benzonitrile
CID 172797164
2-phenylbenzonitrile;urea
CID 162064762
methyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-hexanoylamino]propanoate
CID 54377595
N-[[4-(2-cyanophenyl)phenyl]methyl]-1-methoxycyclopropane-1-carboxamide
CID 166239850
2-[4-(N-phenylanilino)phenyl]benzonitrile
CID 53473408
[(1R,2S)-2-[4-(2-cyanophenyl)-N-methylanilino]cyclohexyl] ethyl carbonate
CID 70043844
2-[[4-(2-cyanophenyl)phenyl]methyl-propan-2-ylamino]acetamide
CID 18150302
2-[4-[(1S)-1-bromoethyl]phenyl]benzonitrile
CID 124563961
benzyl (2S)-2-[[4-(2-cyanophenyl)phenyl]methyl-(5-oxohex-1-en-2-yl)amino]-3-methylbutanoate
CID 67564715
2-[4-(dipropylamino)phenyl]benzonitrile
CID 118401021

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate (CID 73099575) is methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate is COC(=O)[C@H](C(C)C)N(C)c1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate?
The InChIKey is HEURNQMGVGNNMJ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N2O2/c1-14(2)19(20(23)24-4)22(3)17-11-9-15(10-12-17)18-8-6-5-7-16(18)13-21/h5-12,14,19H,1-4H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate?
methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate has a molecular weight of 322.41 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(2-cyanophenyl)-N-methylanilino]-3-methylbutanoate is sourced from PubChem (CID 73099575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).