ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate

C17H25NO2 — CID 141175136

IUPACethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
SMILESCCCCC(=Cc1ccc(N(C)C)cc1)C(=O)OCC
InChIInChI=1S/C17H25NO2/c1-5-7-8-15(17(19)20-6-2)13-14-9-11-16(12-10-14)18(3)4/h9-13H,5-8H2,1-4H3
InChIKeySCHNFVPRYFMPFU-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.89
Rot. Bonds7

About ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate

ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate (PubChem CID 141175136) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate.

Molecular Properties

Compound Nameethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
PubChem CID141175136
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nameethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate
SMILESCCCCC(=Cc1ccc(N(C)C)cc1)C(=O)OCC
InChIInChI=1S/C17H25NO2/c1-5-7-8-15(17(19)20-6-2)13-14-9-11-16(12-10-14)18(3)4/h9-13H,5-8H2,1-4H3
InChIKeySCHNFVPRYFMPFU-UHFFFAOYSA-N
XLogP3.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-2-[(4-nitrophenyl)methylidene]hexanoate
CID 11482800
diethyl 2,4-bis[[4-(dimethylamino)phenyl]methylidene]-3-oxopentanedioate
CID 139627313
ethyl (E)-2-(diethylamino)-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 6054596
ethyl 2-benzylidenedecanoate
CID 70212022
ethyl (2E)-2-[(3,4-dimethoxyphenyl)methylidene]hexanoate
CID 142710756
ethyl (E)-2-benzoyl-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5388469
ethyl 2-[(4-chlorophenyl)methylidene]butanoate
CID 67451347
2-[[4-(dimethylamino)phenyl]methylidene]butanoic acid
CID 74251589
diethyl 2-[(4-chlorophenyl)methylidene]butanedioate
CID 85409409
ethyl (2E)-2-[(4-bromophenyl)methylidene]hex-5-enoate
CID 46184019
ethyl (2E)-2-[[4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]methylidene]pentanoate
CID 68964090
ethyl (2E)-2-[[4-[3-(methylamino)phenyl]phenyl]methylidene]pentanoate
CID 68957414

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate?
The IUPAC name of ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate (CID 141175136) is ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate.
What is the SMILES notation for ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate?
The canonical SMILES for ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate is CCCCC(=Cc1ccc(N(C)C)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate?
The InChIKey is SCHNFVPRYFMPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-7-8-15(17(19)20-6-2)13-14-9-11-16(12-10-14)18(3)4/h9-13H,5-8H2,1-4H3.
What are the key properties of ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate?
ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate has a molecular weight of 275.39 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(dimethylamino)phenyl]methylidene]hexanoate is sourced from PubChem (CID 141175136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).