(E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide

C25H24N2O — CID 7275650

IUPAC(E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H24N2O/c1-17-8-2-7-13-24(17)27-25(28)20(16-26)15-23-21-11-5-3-9-18(21)14-19-10-4-6-12-22(19)23/h3-6,9-12,14-15,17,24H,2,7-8,13H2,1H3,(H,27,28)/b20-15+/t17-,24-/m1/s1
InChIKeyCJRGIIWBXSTQDW-VWYATJCMSA-N
MW368.48 g/mol
LogP5.59
Rot. Bonds3

About (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide

(E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide (PubChem CID 7275650) has the molecular formula C25H24N2O and a molecular weight of 368.48 g/mol. Its IUPAC name is (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
PubChem CID7275650
Molecular FormulaC25H24N2O
Molecular Weight368.48 g/mol
Exact Mass368.19
IUPAC Name(E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1c2ccccc2cc2ccccc12
InChIInChI=1S/C25H24N2O/c1-17-8-2-7-13-24(17)27-25(28)20(16-26)15-23-21-11-5-3-9-18(21)14-19-10-4-6-12-22(19)23/h3-6,9-12,14-15,17,24H,2,7-8,13H2,1H3,(H,27,28)/b20-15+/t17-,24-/m1/s1
InChIKeyCJRGIIWBXSTQDW-VWYATJCMSA-N
XLogP5.59
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]-3-phenylprop-2-enamide
CID 7515644
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152
2-cyano-3-(3-hydroxyphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 3453433
(E)-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]-3-quinoxalin-2-ylprop-2-enamide
CID 9353235
(E)-3-(3-bromophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 8003624
(E)-2-cyano-3-(3-fluorophenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 2713060
(E)-2-cyano-3-(4-hydroxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7515651
(E)-2-cyano-3-(2-ethoxyphenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7992313
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275638
(E)-2-cyano-N-[(1R,2S)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7040869
(E)-3-(4-chlorophenyl)-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7275640
(E)-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]-3-pyridin-4-ylprop-2-enamide
CID 7481059

Frequently Asked Questions

What is the IUPAC name of (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide (CID 7275650) is (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide is C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1c2ccccc2cc2ccccc12.
What is the InChIKey of (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
The InChIKey is CJRGIIWBXSTQDW-VWYATJCMSA-N. The full InChI is InChI=1S/C25H24N2O/c1-17-8-2-7-13-24(17)27-25(28)20(16-26)15-23-21-11-5-3-9-18(21)14-19-10-4-6-12-22(19)23/h3-6,9-12,14-15,17,24H,2,7-8,13H2,1H3,(H,27,28)/b20-15+/t17-,24-/m1/s1.
What are the key properties of (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide?
(E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide has a molecular weight of 368.48 g/mol, XLogP of 5.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anthracen-9-yl-2-cyano-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide is sourced from PubChem (CID 7275650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).