ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate

C16H26N2O3 — CID 138528746

IUPACethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate
SMILESCCCC(/C=C(\C)NCCCOC)=C(\C#N)C(=O)OCC
InChIInChI=1S/C16H26N2O3/c1-5-8-14(15(12-17)16(19)21-6-2)11-13(3)18-9-7-10-20-4/h11,18H,5-10H2,1-4H3/b13-11+,15-14-
InChIKeyBQAWMXIDKQUPJI-RZVDUMMSSA-N
MW294.40 g/mol
LogP2.70
Rot. Bonds10

About ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate

ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate (PubChem CID 138528746) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate
PubChem CID138528746
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Nameethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate
SMILESCCCC(/C=C(\C)NCCCOC)=C(\C#N)C(=O)OCC
InChIInChI=1S/C16H26N2O3/c1-5-8-14(15(12-17)16(19)21-6-2)11-13(3)18-9-7-10-20-4/h11,18H,5-10H2,1-4H3/b13-11+,15-14-
InChIKeyBQAWMXIDKQUPJI-RZVDUMMSSA-N
XLogP2.70
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxyethyl (2Z)-2-cyano-7-(3-methoxypropylamino)-3-methylocta-2,7-dienoate
CID 163650725
4-(3-methoxypropylamino)pent-3-en-2-one
CID 139163309
2-methoxyethyl 2-cyano-3-methylbut-2-enoate
CID 54054745
ethyl (E)-3-[3-[[(E)-4-ethoxy-4-oxobut-2-en-2-yl]amino]propylamino]but-2-enoate
CID 5291465
ethyl (E)-2-cyano-3-ethylhept-2-enoate
CID 5381376
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
(Z)-2-cyano-3-(dipropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836738
diethyl 2-cyano-3-hydroxybut-2-enedioate
CID 72531814
ethyl (Z)-3-amino-2-cyano-3-ethoxyprop-2-enoate
CID 14173175
3-methoxypropylurea
CID 2064040
2-cyano-N-(3-methoxypropyl)-3-oxobutanamide
CID 54231660
N-(cyanomethyl)-4-methoxybutanamide
CID 78989538

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate?
The IUPAC name of ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate (CID 138528746) is ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate is CCCC(/C=C(\C)NCCCOC)=C(\C#N)C(=O)OCC.
What is the InChIKey of ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate?
The InChIKey is BQAWMXIDKQUPJI-RZVDUMMSSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-8-14(15(12-17)16(19)21-6-2)11-13(3)18-9-7-10-20-4/h11,18H,5-10H2,1-4H3/b13-11+,15-14-.
What are the key properties of ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate?
ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate has a molecular weight of 294.40 g/mol, XLogP of 2.70, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4E)-2-cyano-5-(3-methoxypropylamino)-3-propylhexa-2,4-dienoate is sourced from PubChem (CID 138528746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).