3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid

C26H31N3O3 — CID 159488647

IUPAC3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid
SMILESCC(C)N(C(=O)CC(C#N)c1ccccc1)C(C)C.N#CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H22N2O.C10H9NO2/c1-12(2)18(13(3)4)16(19)10-15(11-17)14-8-6-5-7-9-14;11-7-9(6-10(12)13)8-4-2-1-3-5-8/h5-9,12-13,15H,10H2,1-4H3;1-5,9H,6H2,(H,12,13)
InChIKeyLXXCVBXNPJGWGC-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.10
Rot. Bonds8

About 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid

3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid (PubChem CID 159488647) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid
PubChem CID159488647
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid
SMILESCC(C)N(C(=O)CC(C#N)c1ccccc1)C(C)C.N#CC(CC(=O)O)c1ccccc1
InChIInChI=1S/C16H22N2O.C10H9NO2/c1-12(2)18(13(3)4)16(19)10-15(11-17)14-8-6-5-7-9-14;11-7-9(6-10(12)13)8-4-2-1-3-5-8/h5-9,12-13,15H,10H2,1-4H3;1-5,9H,6H2,(H,12,13)
InChIKeyLXXCVBXNPJGWGC-UHFFFAOYSA-N
XLogP5.10
TPSA105.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 112511367
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potassium (3S)-3-cyano-3-phenylpropanoate
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3-cyano-N,N-dimethyl-3-(4-propan-2-ylphenyl)propanamide
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2-[(2-cyano-2-phenylethyl)-propan-2-ylamino]acetamide
CID 64536746
3-cyano-N,N-dimethyl-3-(4-methylphenyl)propanamide
CID 82127044
3-oxo-3-[[(1S)-1-phenylethyl]-propan-2-ylamino]propanoic acid
CID 15546984
1-ethylsulfonylethane;2-phenylbutanenitrile
CID 174853089
3-hydroxy-2-phenylpropanenitrile
CID 11008065
3-(2-bromophenyl)-3-cyanopropanoic acid
CID 82298706
3-cyano-N,N-diethyl-3-(3-fluorophenyl)propanamide
CID 82139134
3-[methyl(propan-2-yl)amino]-3-phenylpropanoic acid
CID 63068759

Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid?
The IUPAC name of 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid (CID 159488647) is 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid.
What is the SMILES notation for 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid?
The canonical SMILES for 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid is CC(C)N(C(=O)CC(C#N)c1ccccc1)C(C)C.N#CC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid?
The InChIKey is LXXCVBXNPJGWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O.C10H9NO2/c1-12(2)18(13(3)4)16(19)10-15(11-17)14-8-6-5-7-9-14;11-7-9(6-10(12)13)8-4-2-1-3-5-8/h5-9,12-13,15H,10H2,1-4H3;1-5,9H,6H2,(H,12,13).
What are the key properties of 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid?
3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid has a molecular weight of 433.55 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-phenyl-N,N-di(propan-2-yl)propanamide;3-cyano-3-phenylpropanoic acid is sourced from PubChem (CID 159488647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).