[(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate

C17H25NO3 — CID 15249565

IUPAC[(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate
SMILESCOc1ccc(CNCCCC/C=C/COC(C)=O)cc1
InChIInChI=1S/C17H25NO3/c1-15(19)21-13-7-5-3-4-6-12-18-14-16-8-10-17(20-2)11-9-16/h5,7-11,18H,3-4,6,12-14H2,1-2H3/b7-5+
InChIKeyYWSZBBAHFYQYTA-FNORWQNLSA-N
MW291.39 g/mol
LogP3.07
Rot. Bonds10

About [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate

[(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate (PubChem CID 15249565) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate
PubChem CID15249565
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate
SMILESCOc1ccc(CNCCCC/C=C/COC(C)=O)cc1
InChIInChI=1S/C17H25NO3/c1-15(19)21-13-7-5-3-4-6-12-18-14-16-8-10-17(20-2)11-9-16/h5,7-11,18H,3-4,6,12-14H2,1-2H3/b7-5+
InChIKeyYWSZBBAHFYQYTA-FNORWQNLSA-N
XLogP3.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(E)-6-[(4-methoxyphenyl)methylamino]hex-2-enyl] acetate
CID 11011297
5-[(4-methoxyphenyl)methylamino]pentan-2-one
CID 115236436
2-[6-[(4-methoxyphenyl)methylamino]hexylamino]ethanol
CID 22006364
3-[(4-methoxyphenyl)methylamino]propyl 2-methoxyacetate
CID 82533370
N-[(4-methoxyphenyl)methyl]acetamide;hydrochloride
CID 139808929
2-[(4-methoxyphenyl)methylamino]ethylurea
CID 83110239
(E)-N-[(4-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115629053
5-iodo-N-[(4-methoxyphenyl)methyl]pentan-1-amine
CID 107319994
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
2-[(4-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17292349
2-(heptylamino)-N-[(4-methoxyphenyl)methyl]acetamide
CID 54814460
2-[(4-ethylphenyl)methylamino]ethyl acetate
CID 82533444

Frequently Asked Questions

What is the IUPAC name of [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate?
The IUPAC name of [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate (CID 15249565) is [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate.
What is the SMILES notation for [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate?
The canonical SMILES for [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate is COc1ccc(CNCCCC/C=C/COC(C)=O)cc1.
What is the InChIKey of [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate?
The InChIKey is YWSZBBAHFYQYTA-FNORWQNLSA-N. The full InChI is InChI=1S/C17H25NO3/c1-15(19)21-13-7-5-3-4-6-12-18-14-16-8-10-17(20-2)11-9-16/h5,7-11,18H,3-4,6,12-14H2,1-2H3/b7-5+.
What are the key properties of [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate?
[(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate has a molecular weight of 291.39 g/mol, XLogP of 3.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-[(4-methoxyphenyl)methylamino]hept-2-enyl] acetate is sourced from PubChem (CID 15249565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).