tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate

C24H25N3O2 — CID 135004110

IUPACtert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
SMILESCC(C(=C(C#N)C#N)c1ccccc1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H25N3O2/c1-17(21(20(15-25)16-26)18-11-7-5-8-12-18)22(19-13-9-6-10-14-19)27-23(28)29-24(2,3)4/h5-14,17,22H,1-4H3,(H,27,28)
InChIKeyUPCPNNINDKZYHV-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate

tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate (PubChem CID 135004110) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
PubChem CID135004110
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Nametert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate
SMILESCC(C(=C(C#N)C#N)c1ccccc1)C(NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C24H25N3O2/c1-17(21(20(15-25)16-26)18-11-7-5-8-12-18)22(19-13-9-6-10-14-19)27-23(28)29-24(2,3)4/h5-14,17,22H,1-4H3,(H,27,28)
InChIKeyUPCPNNINDKZYHV-UHFFFAOYSA-N
XLogP5.39
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(1R)-2,2-dicyano-1-phenylethyl]carbamate
CID 122398460
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-(2-methyl-3-oxo-1-phenylpropyl)carbamate
CID 24788666
tert-butyl N-(2-fluoro-3-oxo-1,3-diphenylpropyl)carbamate
CID 135034070
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(2-methyl-3-oxo-1-phenylheptyl)carbamate
CID 10286488
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 7010686
tert-butyl N-(2-ethyl-1-phenylbutyl)carbamate
CID 18378512
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate?
The IUPAC name of tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate (CID 135004110) is tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate.
What is the SMILES notation for tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate?
The canonical SMILES for tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate is CC(C(=C(C#N)C#N)c1ccccc1)C(NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate?
The InChIKey is UPCPNNINDKZYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-17(21(20(15-25)16-26)18-11-7-5-8-12-18)22(19-13-9-6-10-14-19)27-23(28)29-24(2,3)4/h5-14,17,22H,1-4H3,(H,27,28).
What are the key properties of tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate?
tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate has a molecular weight of 387.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4,4-dicyano-2-methyl-1,3-diphenylbut-3-enyl)carbamate is sourced from PubChem (CID 135004110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).