[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

C23H30N2O5 — CID 7904349

IUPAC[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OCC
InChIInChI=1S/C23H30N2O5/c1-3-5-14-29-19-10-8-18(15-20(19)28-4-2)9-11-22(27)30-16-21(26)25-23(17-24)12-6-7-13-23/h8-11,15H,3-7,12-14,16H2,1-2H3,(H,25,26)/b11-9+
InChIKeyGRZVMHOIRVLVKW-PKNBQFBNSA-N
MW414.50 g/mol
LogP3.77
Rot. Bonds11

About [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (PubChem CID 7904349) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
PubChem CID7904349
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Name[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
SMILESCCCCOc1ccc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OCC
InChIInChI=1S/C23H30N2O5/c1-3-5-14-29-19-10-8-18(15-20(19)28-4-2)9-11-22(27)30-16-21(26)25-23(17-24)12-6-7-13-23/h8-11,15H,3-7,12-14,16H2,1-2H3,(H,25,26)/b11-9+
InChIKeyGRZVMHOIRVLVKW-PKNBQFBNSA-N
XLogP3.77
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-[3-ethoxy-4-[2-(4-fluorophenoxy)ethoxy]phenyl]prop-2-enoate
CID 31400150
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 7892674
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 4-butoxy-3-ethoxybenzoate
CID 7904277
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668943
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904289
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 7904324
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7857617
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 8663119
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780709
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665351
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate
CID 55326967
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 7757654

Frequently Asked Questions

What is the IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate (CID 7904349) is [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is CCCCOc1ccc(/C=C/C(=O)OCC(=O)NC2(C#N)CCCC2)cc1OCC.
What is the InChIKey of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
The InChIKey is GRZVMHOIRVLVKW-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-3-5-14-29-19-10-8-18(15-20(19)28-4-2)9-11-22(27)30-16-21(26)25-23(17-24)12-6-7-13-23/h8-11,15H,3-7,12-14,16H2,1-2H3,(H,25,26)/b11-9+.
What are the key properties of [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate?
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate has a molecular weight of 414.50 g/mol, XLogP of 3.77, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] (E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7904349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).