4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate

C24H27N3O3 — CID 159286158

IUPAC4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate
SMILESCC(=O)c1ccc(C#N)cc1.CC(NCC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2.C9H7NO/c1-11(13-7-5-12(9-16)6-8-13)17-10-14(18)19-15(2,3)4;1-7(11)9-4-2-8(6-10)3-5-9/h5-8,11,17H,10H2,1-4H3;2-5H,1H3
InChIKeyKZNNBSPQWGOVMY-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.31
Rot. Bonds5

About 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate

4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate (PubChem CID 159286158) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate.

Molecular Properties

Compound Name4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate
PubChem CID159286158
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate
SMILESCC(=O)c1ccc(C#N)cc1.CC(NCC(=O)OC(C)(C)C)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O2.C9H7NO/c1-11(13-7-5-12(9-16)6-8-13)17-10-14(18)19-15(2,3)4;1-7(11)9-4-2-8(6-10)3-5-9/h5-8,11,17H,10H2,1-4H3;2-5H,1H3
InChIKeyKZNNBSPQWGOVMY-UHFFFAOYSA-N
XLogP4.31
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(1S)-1-(4-cyanophenyl)ethyl]carbamate
CID 59462304
tert-butyl N-[2-[1-(4-cyanophenyl)ethylamino]ethyl]-N-methylcarbamate
CID 103921202
4-(4-acetylphenoxy)-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 134035078
tert-butyl 2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetate
CID 81361338
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
(Z)-4-[1-(4-cyanophenyl)ethylamino]-2-methylbut-2-enoic acid
CID 103240177
N-[1-(4-cyanophenyl)ethyl]-3,3-dimethylbutanamide
CID 47161785
tert-butyl N-[(1S)-1-(4-cyanophenyl)-2-hydroxyethyl]carbamate
CID 124648636
4-[1-[(2-methylpropan-2-yl)oxyamino]ethyl]benzonitrile
CID 82721123
ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
CID 103240179
2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
CID 174681096
tert-butyl 2-[4-[1-(hydroxyamino)ethyl]phenyl]acetate
CID 118421994

Frequently Asked Questions

What is the IUPAC name of 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate?
The IUPAC name of 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate (CID 159286158) is 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate.
What is the SMILES notation for 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate?
The canonical SMILES for 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate is CC(=O)c1ccc(C#N)cc1.CC(NCC(=O)OC(C)(C)C)c1ccc(C#N)cc1.
What is the InChIKey of 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate?
The InChIKey is KZNNBSPQWGOVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2.C9H7NO/c1-11(13-7-5-12(9-16)6-8-13)17-10-14(18)19-15(2,3)4;1-7(11)9-4-2-8(6-10)3-5-9/h5-8,11,17H,10H2,1-4H3;2-5H,1H3.
What are the key properties of 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate?
4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate has a molecular weight of 405.50 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylbenzonitrile;tert-butyl 2-[1-(4-cyanophenyl)ethylamino]acetate is sourced from PubChem (CID 159286158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).