[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

C18H20N2O3 — CID 7857617

IUPAC[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESN#CC1(NC(=O)COC(=O)/C=C/c2ccccc2)CCCCC1
InChIInChI=1S/C18H20N2O3/c19-14-18(11-5-2-6-12-18)20-16(21)13-23-17(22)10-9-15-7-3-1-4-8-15/h1,3-4,7-10H,2,5-6,11-13H2,(H,20,21)/b10-9+
InChIKeyAKOJNFQUGFIZBC-MDZDMXLPSA-N
MW312.37 g/mol
LogP2.59
Rot. Bonds5

About [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate

[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (PubChem CID 7857617) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
PubChem CID7857617
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
SMILESN#CC1(NC(=O)COC(=O)/C=C/c2ccccc2)CCCCC1
InChIInChI=1S/C18H20N2O3/c19-14-18(11-5-2-6-12-18)20-16(21)13-23-17(22)10-9-15-7-3-1-4-8-15/h1,3-4,7-10H,2,5-6,11-13H2,(H,20,21)/b10-9+
InChIKeyAKOJNFQUGFIZBC-MDZDMXLPSA-N
XLogP2.59
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663119
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665351
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780709
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668943
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575201
[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl] (E)-pent-2-enoate
CID 18206853
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757654
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892674
[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7861010
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7834274
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 7659084
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377287

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate (CID 7857617) is [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is N#CC1(NC(=O)COC(=O)/C=C/c2ccccc2)CCCCC1.
What is the InChIKey of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
The InChIKey is AKOJNFQUGFIZBC-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H20N2O3/c19-14-18(11-5-2-6-12-18)20-16(21)13-23-17(22)10-9-15-7-3-1-4-8-15/h1,3-4,7-10H,2,5-6,11-13H2,(H,20,21)/b10-9+.
What are the key properties of [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate?
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate has a molecular weight of 312.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 7857617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).