ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate

C26H39NO2 — CID 57191725

IUPACethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate
SMILESCCCCCCCCCCC=CCCCNc1ccccc1C#CC(=O)OCC
InChIInChI=1S/C26H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-23-27-25-20-17-16-19-24(25)21-22-26(28)29-4-2/h13-14,16-17,19-20,27H,3-12,15,18,23H2,1-2H3
InChIKeyKQVQJISHJPBZJP-UHFFFAOYSA-N
MW397.60 g/mol
LogP6.88
Rot. Bonds15

About ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate

ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate (PubChem CID 57191725) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate
PubChem CID57191725
Molecular FormulaC26H39NO2
Molecular Weight397.60 g/mol
Exact Mass397.30
IUPAC Nameethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate
SMILESCCCCCCCCCCC=CCCCNc1ccccc1C#CC(=O)OCC
InChIInChI=1S/C26H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-23-27-25-20-17-16-19-24(25)21-22-26(28)29-4-2/h13-14,16-17,19-20,27H,3-12,15,18,23H2,1-2H3
InChIKeyKQVQJISHJPBZJP-UHFFFAOYSA-N
XLogP6.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate 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-(octadec-9-enylamino)benzoic acid
CID 54408716
2,3-dihydroxypropyl 2-[2-(tetradec-4-enylamino)phenyl]propanoate
CID 70505986
3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid
CID 54256501
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
2-(dodecylamino)benzonitrile
CID 63488308
methyl 4-[4-(hexadec-4-enylamino)-3-methylphenyl]-4-oxobutanoate
CID 54371760
ethyl 3-[2-(trifluoromethyl)phenyl]prop-2-ynoate
CID 53434762
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
4-[[(E)-tetradec-4-enyl]amino]benzoic acid
CID 23334187
(Z)-N-(2-hydroxyphenyl)octadec-9-enamide
CID 52916764

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate?
The IUPAC name of ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate (CID 57191725) is ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate.
What is the SMILES notation for ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate?
The canonical SMILES for ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate is CCCCCCCCCCC=CCCCNc1ccccc1C#CC(=O)OCC.
What is the InChIKey of ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate?
The InChIKey is KQVQJISHJPBZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-23-27-25-20-17-16-19-24(25)21-22-26(28)29-4-2/h13-14,16-17,19-20,27H,3-12,15,18,23H2,1-2H3.
What are the key properties of ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate?
ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate has a molecular weight of 397.60 g/mol, XLogP of 6.88, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(pentadec-4-enylamino)phenyl]prop-2-ynoate is sourced from PubChem (CID 57191725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).