[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

C21H26N2O4 — CID 18285096

IUPAC[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OC(C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H26N2O4/c1-3-26-18-10-6-5-9-17(18)11-12-19(24)27-16(2)20(25)23-21(15-22)13-7-4-8-14-21/h5-6,9-12,16H,3-4,7-8,13-14H2,1-2H3,(H,23,25)/b12-11+
InChIKeyATLDWLLPIKXABZ-VAWYXSNFSA-N
MW370.45 g/mol
LogP3.37
Rot. Bonds7

About [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate

[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (PubChem CID 18285096) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
PubChem CID18285096
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
SMILESCCOc1ccccc1/C=C/C(=O)OC(C)C(=O)NC1(C#N)CCCCC1
InChIInChI=1S/C21H26N2O4/c1-3-26-18-10-6-5-9-17(18)11-12-19(24)27-16(2)20(25)23-21(15-22)13-7-4-8-14-21/h5-6,9-12,16H,3-4,7-8,13-14H2,1-2H3,(H,23,25)/b12-11+
InChIKeyATLDWLLPIKXABZ-VAWYXSNFSA-N
XLogP3.37
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322242
[1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 42986018
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850662
[1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 55322137
[(2R)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8938117
propan-2-yl 3-(2-ethoxyphenyl)prop-2-enoate
CID 77493840
[(2R)-1-[(3-cyanothiophen-2-yl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 8937929
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850757
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850961
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203914
[(2R)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 7850747
[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 2-ethylsulfonylbenzoate
CID 8857605

Frequently Asked Questions

What is the IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate (CID 18285096) is [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is CCOc1ccccc1/C=C/C(=O)OC(C)C(=O)NC1(C#N)CCCCC1.
What is the InChIKey of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
The InChIKey is ATLDWLLPIKXABZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-3-26-18-10-6-5-9-17(18)11-12-19(24)27-16(2)20(25)23-21(15-22)13-7-4-8-14-21/h5-6,9-12,16H,3-4,7-8,13-14H2,1-2H3,(H,23,25)/b12-11+.
What are the key properties of [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate?
[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate has a molecular weight of 370.45 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] (E)-3-(2-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 18285096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).