(E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide

C22H25ClN2O — CID 138483463

IUPAC(E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide
SMILESC#CC/C=C(\C=C(/CCl)C(=C)NC(=O)/C=C(\C)c1ccccc1)CNC
InChIInChI=1S/C22H25ClN2O/c1-5-6-10-19(16-24-4)14-21(15-23)18(3)25-22(26)13-17(2)20-11-8-7-9-12-20/h1,7-14,24H,3,6,15-16H2,2,4H3,(H,25,26)/b17-13+,19-10+,21-14+
InChIKeyLMRDLLVMNIVTPI-QSRPQMGUSA-N
MW368.91 g/mol
LogP4.05
Rot. Bonds9

About (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide

(E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide (PubChem CID 138483463) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide
PubChem CID138483463
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name(E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide
SMILESC#CC/C=C(\C=C(/CCl)C(=C)NC(=O)/C=C(\C)c1ccccc1)CNC
InChIInChI=1S/C22H25ClN2O/c1-5-6-10-19(16-24-4)14-21(15-23)18(3)25-22(26)13-17(2)20-11-8-7-9-12-20/h1,7-14,24H,3,6,15-16H2,2,4H3,(H,25,26)/b17-13+,19-10+,21-14+
InChIKeyLMRDLLVMNIVTPI-QSRPQMGUSA-N
XLogP4.05
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide?
The IUPAC name of (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide (CID 138483463) is (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide.
What is the SMILES notation for (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide?
The canonical SMILES for (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide is C#CC/C=C(\C=C(/CCl)C(=C)NC(=O)/C=C(\C)c1ccccc1)CNC.
What is the InChIKey of (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide?
The InChIKey is LMRDLLVMNIVTPI-QSRPQMGUSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-5-6-10-19(16-24-4)14-21(15-23)18(3)25-22(26)13-17(2)20-11-8-7-9-12-20/h1,7-14,24H,3,6,15-16H2,2,4H3,(H,25,26)/b17-13+,19-10+,21-14+.
What are the key properties of (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide?
(E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide has a molecular weight of 368.91 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(3Z,5E)-3-(chloromethyl)-5-(methylaminomethyl)nona-1,3,5-trien-8-yn-2-yl]-3-phenylbut-2-enamide is sourced from PubChem (CID 138483463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).