2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid

C22H23N3O5 — CID 67712194

IUPAC2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid
SMILESCC(Cc1cccc(C#N)c1)(NC(=O)CN)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-18(21-17(22)13-20,16-8-3-2-4-9-16)11-14-6-5-7-15(10-14)12-19;5-3(6)1-2-4(7)8/h2-10H,11,13,20H2,1H3,(H,21,22);1-2H,(H,5,6)(H,7,8)
InChIKeySVRUIPLGBCCVNG-UHFFFAOYSA-N
MW409.44 g/mol
LogP1.80
Rot. Bonds7

About 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid

2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid (PubChem CID 67712194) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid.

Molecular Properties

Compound Name2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid
PubChem CID67712194
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid
SMILESCC(Cc1cccc(C#N)c1)(NC(=O)CN)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H19N3O.C4H4O4/c1-18(21-17(22)13-20,16-8-3-2-4-9-16)11-14-6-5-7-15(10-14)12-19;5-3(6)1-2-4(7)8/h2-10H,11,13,20H2,1H3,(H,21,22);1-2H,(H,5,6)(H,7,8)
InChIKeySVRUIPLGBCCVNG-UHFFFAOYSA-N
XLogP1.80
TPSA153.51 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide
CID 15115334
2-amino-N-(1,2-diphenylpropan-2-yl)acetamide;but-2-enedioic acid
CID 3088651
3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid
CID 67712156
2-amino-N-[(2R)-1,2-diphenylpropan-2-yl]acetamide;hydrochloride
CID 76971010
2-amino-N-[2-(3-methoxyphenyl)-1-phenylpropan-2-yl]acetamide
CID 15115342
N-(1,2-diphenylpropan-2-yl)hexanamide
CID 139775131
(2S)-2-[(2-aminoacetyl)amino]-N-(1,2-diphenylpropan-2-yl)propanamide
CID 18635159
2-amino-N-[2-(2-methylphenyl)-1-phenylpropan-2-yl]acetamide
CID 15115321
N-(1-chloro-2-phenylpropan-2-yl)-3-cyanobenzamide
CID 105059815
(Z)-but-2-enedioic acid;1,2-diphenylpropan-2-amine
CID 70041111
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
N-[(3-cyanophenyl)methyl]butanamide
CID 47161651

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid?
The IUPAC name of 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid (CID 67712194) is 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid.
What is the SMILES notation for 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid?
The canonical SMILES for 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid is CC(Cc1cccc(C#N)c1)(NC(=O)CN)c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid?
The InChIKey is SVRUIPLGBCCVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O.C4H4O4/c1-18(21-17(22)13-20,16-8-3-2-4-9-16)11-14-6-5-7-15(10-14)12-19;5-3(6)1-2-4(7)8/h2-10H,11,13,20H2,1H3,(H,21,22);1-2H,(H,5,6)(H,7,8).
What are the key properties of 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid?
2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid has a molecular weight of 409.44 g/mol, XLogP of 1.80, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid is sourced from PubChem (CID 67712194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).