[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate

C19H25NO2 — CID 680309

IUPAC[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate
SMILESCC(C)(C)C1CCC(=NOC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H25NO2/c1-19(2,3)16-10-12-17(13-11-16)20-22-18(21)14-9-15-7-5-4-6-8-15/h4-9,14,16H,10-13H2,1-3H3/b14-9+,20-17-
InChIKeyAIVFXKWOWLXXHX-VPIPGRHQSA-N
MW299.41 g/mol
LogP4.84
Rot. Bonds3

About [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate

[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate (PubChem CID 680309) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate
PubChem CID680309
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate
SMILESCC(C)(C)C1CCC(=NOC(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H25NO2/c1-19(2,3)16-10-12-17(13-11-16)20-22-18(21)14-9-15-7-5-4-6-8-15/h4-9,14,16H,10-13H2,1-3H3/b14-9+,20-17-
InChIKeyAIVFXKWOWLXXHX-VPIPGRHQSA-N
XLogP4.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylcyclohexyl) 3-phenylprop-2-enoate
CID 154628422
(E)-1-(4-tert-butylcyclohexen-1-yl)-3-phenylprop-2-en-1-one
CID 46910418
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
CID 20838599
2-piperidin-4-ylpropan-2-yl (E)-3-phenylprop-2-enoate
CID 155075699
[(2,6-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] (Z)-3-phenylprop-2-enoate
CID 2304811
(2,3-dihydrothiochromen-4-ylideneamino) (Z)-3-phenylprop-2-enoate
CID 129438079
2-[2-(3-phenylprop-2-enoyloxy)propan-2-yldiazenyl]propan-2-yl 3-phenylprop-2-enoate
CID 139630857
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
[(E)-[(E)-4-(3,5-ditert-butylphenyl)but-3-en-2-ylidene]amino] (E)-3-phenylprop-2-enoate
CID 153439943
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
acetyl 3-phenylprop-2-enoate
CID 57206996
methyl 3-[4-(2-phenylethenyl)phenyl]prop-2-enoate
CID 622059

Frequently Asked Questions

What is the IUPAC name of [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate?
The IUPAC name of [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate (CID 680309) is [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate is CC(C)(C)C1CCC(=NOC(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate?
The InChIKey is AIVFXKWOWLXXHX-VPIPGRHQSA-N. The full InChI is InChI=1S/C19H25NO2/c1-19(2,3)16-10-12-17(13-11-16)20-22-18(21)14-9-15-7-5-4-6-8-15/h4-9,14,16H,10-13H2,1-3H3/b14-9+,20-17-.
What are the key properties of [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate?
[(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate has a molecular weight of 299.41 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-tert-butylcyclohexylidene)amino] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 680309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).