3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate

C17H19NO2 — CID 144614970

IUPAC3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate
SMILESC/C=C(\C=C/N)Cc1ccc(C#CCOC(C)=O)cc1
InChIInChI=1S/C17H19NO2/c1-3-15(10-11-18)13-17-8-6-16(7-9-17)5-4-12-20-14(2)19/h3,6-11H,12-13,18H2,1-2H3/b11-10-,15-3+
InChIKeyNVCNRMWKPAQHGL-WKTISOBESA-N
MW269.34 g/mol
LogP2.56
Rot. Bonds4

About 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate

3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate (PubChem CID 144614970) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate.

Molecular Properties

Compound Name3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate
PubChem CID144614970
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate
SMILESC/C=C(\C=C/N)Cc1ccc(C#CCOC(C)=O)cc1
InChIInChI=1S/C17H19NO2/c1-3-15(10-11-18)13-17-8-6-16(7-9-17)5-4-12-20-14(2)19/h3,6-11H,12-13,18H2,1-2H3/b11-10-,15-3+
InChIKeyNVCNRMWKPAQHGL-WKTISOBESA-N
XLogP2.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenyl]prop-2-ynyl acetate
CID 91001077
ethyl 2-[4-(3-sulfanylprop-1-ynyl)phenyl]acetate
CID 169487384
4-[4-(2-oxopropyl)phenyl]but-3-ynenitrile
CID 170475120
1-[3-[3-[4-(aminomethyl)phenyl]prop-2-ynoxy]propoxy]propan-2-one;ethane
CID 142327644
ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate
CID 170468537
3-phenylprop-2-ynyl methylsulfanylformate
CID 121220624
[(Z)-8-acetyloxyoct-4-en-2,6-diynyl] acetate
CID 100932596
8-acetyloxyocta-2,6-diynyl acetate
CID 12635233
4-[4-(methoxymethyl)phenyl]but-3-ynamide
CID 170472949
3-[2-(benzylamino)phenyl]prop-2-ynyl acetate
CID 126521239
3-[2,3,6-tris(acetyloxymethyl)-4,5-bis(3-acetyloxyprop-1-ynyl)phenyl]prop-2-ynyl acetate
CID 101160732
1-[4-[2-[4-(2-oxobut-3-enyl)phenyl]ethynyl]phenyl]but-3-en-2-one
CID 58771538

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate?
The IUPAC name of 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate (CID 144614970) is 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate.
What is the SMILES notation for 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate?
The canonical SMILES for 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate is C/C=C(\C=C/N)Cc1ccc(C#CCOC(C)=O)cc1.
What is the InChIKey of 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate?
The InChIKey is NVCNRMWKPAQHGL-WKTISOBESA-N. The full InChI is InChI=1S/C17H19NO2/c1-3-15(10-11-18)13-17-8-6-16(7-9-17)5-4-12-20-14(2)19/h3,6-11H,12-13,18H2,1-2H3/b11-10-,15-3+.
What are the key properties of 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate?
3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate has a molecular weight of 269.34 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-2-[(Z)-2-aminoethenyl]but-2-enyl]phenyl]prop-2-ynyl acetate is sourced from PubChem (CID 144614970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).