ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

C23H30N2O5 — CID 7452826

IUPACethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc1OCC
InChIInChI=1S/C23H30N2O5/c1-4-28-21-13-17(10-11-20(21)30-15-22(26)29-5-2)12-18(14-24)23(27)25-19-9-7-6-8-16(19)3/h10-13,16,19H,4-9,15H2,1-3H3,(H,25,27)/b18-12+/t16-,19+/m1/s1
InChIKeyBMMARCAUSUNGQE-RBZZIRITSA-N
MW414.50 g/mol
LogP3.63
Rot. Bonds9

About ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate

ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (PubChem CID 7452826) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
PubChem CID7452826
Molecular FormulaC23H30N2O5
Molecular Weight414.50 g/mol
Exact Mass414.22
IUPAC Nameethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
SMILESCCOC(=O)COc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc1OCC
InChIInChI=1S/C23H30N2O5/c1-4-28-21-13-17(10-11-20(21)30-15-22(26)29-5-2)12-18(14-24)23(27)25-19-9-7-6-8-16(19)3/h10-13,16,19H,4-9,15H2,1-3H3,(H,25,27)/b18-12+/t16-,19+/m1/s1
InChIKeyBMMARCAUSUNGQE-RBZZIRITSA-N
XLogP3.63
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[(E)-2-cyano-3-[[(1R,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetic acid
CID 7452833
methyl 2-[2-bromo-4-[(E)-2-cyano-3-[[(1R,2S)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 31057054
methyl 2-[2-bromo-4-[(Z)-2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenoxy]acetate
CID 44784689
ethyl 2-[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-ethoxyphenoxy]acetate
CID 6244063
(E)-2-cyano-3-(3-methoxy-4-methylphenyl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 5349950
(E)-2-cyano-3-(2-ethoxyphenyl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7992313
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7040801
(E)-2-cyano-3-(3-hydroxy-4-methoxyphenyl)-N-[(1R,2S)-2-methylcyclohexyl]prop-2-enamide
CID 7481079
(E)-3-[4-(2-amino-2-oxoethoxy)-3,5-dimethoxyphenyl]-2-cyano-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333906
(E)-2-cyano-3-(3-fluoro-4-methoxyphenyl)-N-[(1S,2S)-2-methylcyclohexyl]prop-2-enamide
CID 9333873
(Z)-2-cyano-N-cyclopentyl-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 124651952
2-cyano-3-[3-[2-cyano-3-[(2-methylcyclohexyl)amino]-3-oxoprop-1-enyl]phenyl]-N-(2-methylcyclohexyl)prop-2-enamide
CID 4617152

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The IUPAC name of ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate (CID 7452826) is ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is CCOC(=O)COc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc1OCC.
What is the InChIKey of ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
The InChIKey is BMMARCAUSUNGQE-RBZZIRITSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-4-28-21-13-17(10-11-20(21)30-15-22(26)29-5-2)12-18(14-24)23(27)25-19-9-7-6-8-16(19)3/h10-13,16,19H,4-9,15H2,1-3H3,(H,25,27)/b18-12+/t16-,19+/m1/s1.
What are the key properties of ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate?
ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate has a molecular weight of 414.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(E)-2-cyano-3-[[(1S,2R)-2-methylcyclohexyl]amino]-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate is sourced from PubChem (CID 7452826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).