(Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile

C24H29N3 — CID 177497506

IUPAC(Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile
SMILESC/C(Nc1ccccc1)=C(C#N)\C(C)=N\c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H29N3/c1-16(2)21-13-10-14-22(17(3)4)24(21)27-19(6)23(15-25)18(5)26-20-11-8-7-9-12-20/h7-14,16-17,26H,1-6H3/b23-18+,27-19+
InChIKeyOOTGSPJILRJGQC-JVUNWXEUSA-N
MW359.52 g/mol
LogP6.94
Rot. Bonds6

About (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile

(Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile (PubChem CID 177497506) has the molecular formula C24H29N3 and a molecular weight of 359.52 g/mol. Its IUPAC name is (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile
PubChem CID177497506
Molecular FormulaC24H29N3
Molecular Weight359.52 g/mol
Exact Mass359.24
IUPAC Name(Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile
SMILESC/C(Nc1ccccc1)=C(C#N)\C(C)=N\c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C24H29N3/c1-16(2)21-13-10-14-22(17(3)4)24(21)27-19(6)23(15-25)18(5)26-20-11-8-7-9-12-20/h7-14,16-17,26H,1-6H3/b23-18+,27-19+
InChIKeyOOTGSPJILRJGQC-JVUNWXEUSA-N
XLogP6.94
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.52
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2,6-di(propan-2-yl)phenyl]imino-3-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]pent-2-en-2-yl]-2-propan-2-ylaniline
CID 162409250
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);nickel;toluene
CID 139138147
3-anilino-2-phenylbut-2-enenitrile
CID 134837967
N-[(E)-3-chloro-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
CID 139133966
bis(2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine);(Z)-but-2-ene-2,3-diolate;nickel
CID 139170937
1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
CID 162408249
[2,6-di(propan-2-yl)phenyl]-[3-[2,6-di(propan-2-yl)phenyl]iminobut-1-en-2-yl]azanide
CID 23523221
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;nickel;[(E)-prop-1-enyl]benzene
CID 139167024
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
bis(dibromopalladium);3-N-[2,6-di(propan-2-yl)phenyl]-2-N-[4-[3-[2,6-di(propan-2-yl)phenyl]iminobutan-2-ylideneamino]-2,3,5,6-tetramethylphenyl]butane-2,3-diimine
CID 20750698
CID 102466319
CID 102466319

Frequently Asked Questions

What is the IUPAC name of (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile?
The IUPAC name of (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile (CID 177497506) is (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile.
What is the SMILES notation for (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile?
The canonical SMILES for (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile is C/C(Nc1ccccc1)=C(C#N)\C(C)=N\c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile?
The InChIKey is OOTGSPJILRJGQC-JVUNWXEUSA-N. The full InChI is InChI=1S/C24H29N3/c1-16(2)21-13-10-14-22(17(3)4)24(21)27-19(6)23(15-25)18(5)26-20-11-8-7-9-12-20/h7-14,16-17,26H,1-6H3/b23-18+,27-19+.
What are the key properties of (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile?
(Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile has a molecular weight of 359.52 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-anilino-2-[N-[2,6-di(propan-2-yl)phenyl]-C-methylcarbonimidoyl]but-2-enenitrile is sourced from PubChem (CID 177497506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).