[3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

C25H28N2O4 — CID 108928917

IUPAC[3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)/C=C/C2CCCCC2)c1
InChIInChI=1S/C25H28N2O4/c1-18(28)31-22-12-7-11-20(16-22)25(30)26-17-21-10-5-6-13-23(21)27-24(29)15-14-19-8-3-2-4-9-19/h5-7,10-16,19H,2-4,8-9,17H2,1H3,(H,26,30)(H,27,29)/b15-14+
InChIKeySGMNBTQXOQJLFJ-CCEZHUSRSA-N
MW420.51 g/mol
LogP4.62
Rot. Bonds7

About [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate

[3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (PubChem CID 108928917) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
PubChem CID108928917
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name[3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)/C=C/C2CCCCC2)c1
InChIInChI=1S/C25H28N2O4/c1-18(28)31-22-12-7-11-20(16-22)25(30)26-17-21-10-5-6-13-23(21)27-24(29)15-14-19-8-3-2-4-9-19/h5-7,10-16,19H,2-4,8-9,17H2,1H3,(H,26,30)(H,27,29)/b15-14+
InChIKeySGMNBTQXOQJLFJ-CCEZHUSRSA-N
XLogP4.62
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928793
[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[[2-[(2-phenoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928735
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928711
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
[3-[4-[[(E)-3-cyclohexylprop-2-enoyl]amino]piperidine-1-carbonyl]phenyl] acetate
CID 108927562
(E)-3-cyclohexyl-N-[[2-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934348
[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928778
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928766
[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
tert-butyl N-[3-[2-[[[(E)-3-cyclohexylprop-2-enoyl]amino]methyl]anilino]-3-oxopropyl]carbamate
CID 108921130
[3-[[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108928135

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate (CID 108928917) is [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCc2ccccc2NC(=O)/C=C/C2CCCCC2)c1.
What is the InChIKey of [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
The InChIKey is SGMNBTQXOQJLFJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-18(28)31-22-12-7-11-20(16-22)25(30)26-17-21-10-5-6-13-23(21)27-24(29)15-14-19-8-3-2-4-9-19/h5-7,10-16,19H,2-4,8-9,17H2,1H3,(H,26,30)(H,27,29)/b15-14+.
What are the key properties of [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate?
[3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate has a molecular weight of 420.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[(E)-3-cyclohexylprop-2-enoyl]amino]phenyl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108928917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).