6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

C18H25N3O2 — CID 53381507

IUPAC6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCCCCCCN)cc1
InChIInChI=1S/C18H25N3O2/c1-21(2)17-9-7-15(8-10-17)13-16(14-20)18(22)23-12-6-4-3-5-11-19/h7-10,13H,3-6,11-12,19H2,1-2H3/b16-13+
InChIKeyVHWPQXQHODBMKR-DTQAZKPQSA-N
MW315.42 g/mol
LogP2.72
Rot. Bonds9

About 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate

6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (PubChem CID 53381507) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.

Molecular Properties

Compound Name6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
PubChem CID53381507
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
SMILESCN(C)c1ccc(/C=C(\C#N)C(=O)OCCCCCCN)cc1
InChIInChI=1S/C18H25N3O2/c1-21(2)17-9-7-15(8-10-17)13-16(14-20)18(22)23-12-6-4-3-5-11-19/h7-10,13H,3-6,11-12,19H2,1-2H3/b16-13+
InChIKeyVHWPQXQHODBMKR-DTQAZKPQSA-N
XLogP2.72
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-propoxyethoxy)ethyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 71078788
2-[2-(2-methoxyethoxy)ethoxy]ethyl (E)-2-cyano-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]prop-2-enoate
CID 53246564
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
phenacyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809122
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
tert-butyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 5376155
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
(1-methoxy-1-oxopropan-2-yl) (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 16569717
[2-[methyl-[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 8809191
[2-(cyclopropylamino)-2-oxoethyl] 2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 3954091

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The IUPAC name of 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate (CID 53381507) is 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate.
What is the SMILES notation for 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The canonical SMILES for 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is CN(C)c1ccc(/C=C(\C#N)C(=O)OCCCCCCN)cc1.
What is the InChIKey of 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
The InChIKey is VHWPQXQHODBMKR-DTQAZKPQSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-21(2)17-9-7-15(8-10-17)13-16(14-20)18(22)23-12-6-4-3-5-11-19/h7-10,13H,3-6,11-12,19H2,1-2H3/b16-13+.
What are the key properties of 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate?
6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate has a molecular weight of 315.42 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexyl (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate is sourced from PubChem (CID 53381507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).