acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene

C27H41NO — CID 143912429

IUPACacetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene
SMILESC#C.C=C/C(OC)=C(\C=C\N/C(C)=C/C)c1ccccc1.C=CCCCC.CC
InChIInChI=1S/C17H21NO.C6H12.C2H6.C2H2/c1-5-14(3)18-13-12-16(17(6-2)19-4)15-10-8-7-9-11-15;1-3-5-6-4-2;2*1-2/h5-13,18H,2H2,1,3-4H3;3H,1,4-6H2,2H3;1-2H3;1-2H/b13-12+,14-5+,17-16-;;;
InChIKeyILLSLZHARJRGFH-KOGZOEIESA-N
MW395.63 g/mol
LogP7.90
Rot. Bonds9

About acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene

acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene (PubChem CID 143912429) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene.

Molecular Properties

Compound Nameacetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene
PubChem CID143912429
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Nameacetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene
SMILESC#C.C=C/C(OC)=C(\C=C\N/C(C)=C/C)c1ccccc1.C=CCCCC.CC
InChIInChI=1S/C17H21NO.C6H12.C2H6.C2H2/c1-5-14(3)18-13-12-16(17(6-2)19-4)15-10-8-7-9-11-15;1-3-5-6-4-2;2*1-2/h5-13,18H,2H2,1,3-4H3;3H,1,4-6H2,2H3;1-2H3;1-2H/b13-12+,14-5+,17-16-;;;
InChIKeyILLSLZHARJRGFH-KOGZOEIESA-N
XLogP7.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene?
The IUPAC name of acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene (CID 143912429) is acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene.
What is the SMILES notation for acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene?
The canonical SMILES for acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene is C#C.C=C/C(OC)=C(\C=C\N/C(C)=C/C)c1ccccc1.C=CCCCC.CC.
What is the InChIKey of acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene?
The InChIKey is ILLSLZHARJRGFH-KOGZOEIESA-N. The full InChI is InChI=1S/C17H21NO.C6H12.C2H6.C2H2/c1-5-14(3)18-13-12-16(17(6-2)19-4)15-10-8-7-9-11-15;1-3-5-6-4-2;2*1-2/h5-13,18H,2H2,1,3-4H3;3H,1,4-6H2,2H3;1-2H3;1-2H/b13-12+,14-5+,17-16-;;;.
What are the key properties of acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene?
acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene has a molecular weight of 395.63 g/mol, XLogP of 7.90, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(1E,3Z)-N-[(E)-but-2-en-2-yl]-4-methoxy-3-phenylhexa-1,3,5-trien-1-amine;ethane;hex-1-ene is sourced from PubChem (CID 143912429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).