(2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide

C17H22N2O — CID 166645558

IUPAC(2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide
SMILESC=C/C(=C\N=C\C)C(=O)NC(=C)/C=C\C(=C/C)C1CC1
InChIInChI=1S/C17H22N2O/c1-5-14(16-10-11-16)9-8-13(4)19-17(20)15(6-2)12-18-7-3/h5-9,12,16H,2,4,10-11H2,1,3H3,(H,19,20)/b9-8-,14-5+,15-12+,18-7+
InChIKeyKYQVWAROISMLML-ZAKIXBRQSA-N
MW270.38 g/mol
LogP3.69
Rot. Bonds7

About (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide

(2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide (PubChem CID 166645558) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide.

Molecular Properties

Compound Name(2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide
PubChem CID166645558
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name(2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide
SMILESC=C/C(=C\N=C\C)C(=O)NC(=C)/C=C\C(=C/C)C1CC1
InChIInChI=1S/C17H22N2O/c1-5-14(16-10-11-16)9-8-13(4)19-17(20)15(6-2)12-18-7-3/h5-9,12,16H,2,4,10-11H2,1,3H3,(H,19,20)/b9-8-,14-5+,15-12+,18-7+
InChIKeyKYQVWAROISMLML-ZAKIXBRQSA-N
XLogP3.69
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide?
The IUPAC name of (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide (CID 166645558) is (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide.
What is the SMILES notation for (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide?
The canonical SMILES for (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide is C=C/C(=C\N=C\C)C(=O)NC(=C)/C=C\C(=C/C)C1CC1.
What is the InChIKey of (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide?
The InChIKey is KYQVWAROISMLML-ZAKIXBRQSA-N. The full InChI is InChI=1S/C17H22N2O/c1-5-14(16-10-11-16)9-8-13(4)19-17(20)15(6-2)12-18-7-3/h5-9,12,16H,2,4,10-11H2,1,3H3,(H,19,20)/b9-8-,14-5+,15-12+,18-7+.
What are the key properties of (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide?
(2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide has a molecular weight of 270.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[(3Z,5Z)-5-cyclopropylhepta-1,3,5-trien-2-yl]-2-[(ethylideneamino)methylidene]but-3-enamide is sourced from PubChem (CID 166645558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).