4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide

C21H23N3O2 — CID 66645269

IUPAC4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1
InChIInChI=1S/C21H23N3O2/c22-15-19(24-20(25)21(23)10-12-26-13-11-21)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19H,10-14,23H2,(H,24,25)/t19-/m0/s1
InChIKeyYEOQUBBPBNJOAA-IBGZPJMESA-N
MW349.43 g/mol
LogP2.41
Rot. Bonds5

About 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide

4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide (PubChem CID 66645269) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide
PubChem CID66645269
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide
SMILESN#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1
InChIInChI=1S/C21H23N3O2/c22-15-19(24-20(25)21(23)10-12-26-13-11-21)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19H,10-14,23H2,(H,24,25)/t19-/m0/s1
InChIKeyYEOQUBBPBNJOAA-IBGZPJMESA-N
XLogP2.41
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Amino-N-[(1S)-1-cyano-2-(4'-cyano[1,1'-biphenyl]-4-yl)ethyl]tetrahydro-2H-pyran-4-carboxamide
CID 49783666
(S)-2-amino-N-((S)-2-biphenyl-4-yl-1-cyano-ethyl)-butyramide
CID 11771234
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641892
1-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 54769914
(2S)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]piperidine-2-carboxamide
CID 57999656
(2S,4S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]-4-hydroxypiperidine-2-carboxamide
CID 90655968
(3S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]morpholine-3-carboxamide
CID 164608929
4-[2-[4-(2,4,6-Trifluorophenyl)cyclohexyl]ethylamino]oxane-4-carboxamide
CID 152538936
4-[2-[4-(2,4-Difluorophenyl)cyclohexyl]ethylamino]oxane-4-carboxamide
CID 153338463
4-[2-[4-(2,4-difluorophenyl)cyclohexyl]ethylamino]-N-methyloxane-4-carboxamide
CID 153338533
4-[2-[4-(4-Fluoro-2-methylphenyl)cyclohexyl]ethylamino]oxane-4-carboxamide
CID 155757717
2-cyano-2-methyl-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide
CID 72015313

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide?
The IUPAC name of 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide (CID 66645269) is 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide is N#C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(N)CCOCC1.
What is the InChIKey of 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide?
The InChIKey is YEOQUBBPBNJOAA-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2/c22-15-19(24-20(25)21(23)10-12-26-13-11-21)14-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,19H,10-14,23H2,(H,24,25)/t19-/m0/s1.
What are the key properties of 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide?
4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide has a molecular weight of 349.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide is sourced from PubChem (CID 66645269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).