ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate

C28H45NO2 — CID 70505593

IUPACethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate
SMILESC=C(CCCCCCCCCC)CCCCCNc1ccccc1C=CC(=O)OCC
InChIInChI=1S/C28H45NO2/c1-4-6-7-8-9-10-11-13-18-25(3)19-14-12-17-24-29-27-21-16-15-20-26(27)22-23-28(30)31-5-2/h15-16,20-23,29H,3-14,17-19,24H2,1-2H3
InChIKeyGZXHSUOMRLBTJG-UHFFFAOYSA-N
MW427.67 g/mol
LogP8.32
Rot. Bonds19

About ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate

ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate (PubChem CID 70505593) has the molecular formula C28H45NO2 and a molecular weight of 427.67 g/mol. Its IUPAC name is ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate
PubChem CID70505593
Molecular FormulaC28H45NO2
Molecular Weight427.67 g/mol
Exact Mass427.35
IUPAC Nameethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate
SMILESC=C(CCCCCCCCCC)CCCCCNc1ccccc1C=CC(=O)OCC
InChIInChI=1S/C28H45NO2/c1-4-6-7-8-9-10-11-13-18-25(3)19-14-12-17-24-29-27-21-16-15-20-26(27)22-23-28(30)31-5-2/h15-16,20-23,29H,3-14,17-19,24H2,1-2H3
InChIKeyGZXHSUOMRLBTJG-UHFFFAOYSA-N
XLogP8.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 58.32
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 69051271
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CID 174881127
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CID 22301101
methyl 3-(2-dodecylphenyl)prop-2-enoate
CID 54457299
ethyl 3-(2-aminophenyl)prop-2-enoate;hydrochloride
CID 70254002
ethyl 3-(2-iodophenyl)prop-2-enoate
CID 74333106
1-N,2-N-di(nonyl)benzene-1,2-diamine
CID 141284626
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
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CID 101030806

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate (CID 70505593) is ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate is C=C(CCCCCCCCCC)CCCCCNc1ccccc1C=CC(=O)OCC.
What is the InChIKey of ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate?
The InChIKey is GZXHSUOMRLBTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45NO2/c1-4-6-7-8-9-10-11-13-18-25(3)19-14-12-17-24-29-27-21-16-15-20-26(27)22-23-28(30)31-5-2/h15-16,20-23,29H,3-14,17-19,24H2,1-2H3.
What are the key properties of ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate?
ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate has a molecular weight of 427.67 g/mol, XLogP of 8.32, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(6-methylidenehexadecylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 70505593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).