(Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide

C22H43N5O — CID 154992788

IUPAC(Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide
SMILESCCNCCOC/C=C\C(=C/C(C)C)NCN(C)C/C=C(C)\C(=N\C)NCC
InChIInChI=1S/C22H43N5O/c1-8-24-13-16-28-15-10-11-21(17-19(3)4)26-18-27(7)14-12-20(5)22(23-6)25-9-2/h10-12,17,19,24,26H,8-9,13-16,18H2,1-7H3,(H,23,25)/b11-10-,20-12-,21-17+
InChIKeyVDZXVUVFHBWSHW-AUWRNDPUSA-N
MW393.62 g/mol
LogP2.77
Rot. Bonds15

About (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide

(Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide (PubChem CID 154992788) has the molecular formula C22H43N5O and a molecular weight of 393.62 g/mol. Its IUPAC name is (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide.

Molecular Properties

Compound Name(Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide
PubChem CID154992788
Molecular FormulaC22H43N5O
Molecular Weight393.62 g/mol
Exact Mass393.35
IUPAC Name(Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide
SMILESCCNCCOC/C=C\C(=C/C(C)C)NCN(C)C/C=C(C)\C(=N\C)NCC
InChIInChI=1S/C22H43N5O/c1-8-24-13-16-28-15-10-11-21(17-19(3)4)26-18-27(7)14-12-20(5)22(23-6)25-9-2/h10-12,17,19,24,26H,8-9,13-16,18H2,1-7H3,(H,23,25)/b11-10-,20-12-,21-17+
InChIKeyVDZXVUVFHBWSHW-AUWRNDPUSA-N
XLogP2.77
TPSA60.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.62
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide with MolForge

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Related Compounds

N-(2-but-2-enoxyethyl)propan-1-amine
CID 76940105
2-[2-[2-(ethylamino)ethylamino]ethoxy]acetaldehyde
CID 156646019
N-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethyl]-2-[methyl(propan-2-yl)amino]acetamide
CID 170362074
N-[2-[2-(ethylamino)ethoxy]ethyl]-2-methylpropanamide;molecular hydrogen
CID 172574109
4-[2-[2-[2-(ethylamino)ethoxy]ethoxy]ethoxy]butan-2-one
CID 137458388
N-ethyl-2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 138726958
N-ethyl-2-[2-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 155459726
N-ethyl-2-[2-(3-methylbutoxy)ethoxy]ethanamine
CID 62336857
N-[2-[2-[2-(ethylamino)ethylamino]ethoxy]ethyl]acetamide
CID 155740927
N-[2-[2-(ethylamino)ethoxy]ethyl]-N-methylformamide
CID 163400129
ethane;N-[2-[2-(ethylamino)ethoxy]ethyl]-N-methylpropan-1-amine
CID 155751833
1-[2-(2-butoxyethoxy)ethyl]-2-[2-[di(propan-2-yl)amino]ethyl]-3-ethylguanidine;hydroiodide
CID 111499432

Frequently Asked Questions

What is the IUPAC name of (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide?
The IUPAC name of (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide (CID 154992788) is (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide.
What is the SMILES notation for (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide?
The canonical SMILES for (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide is CCNCCOC/C=C\C(=C/C(C)C)NCN(C)C/C=C(C)\C(=N\C)NCC.
What is the InChIKey of (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide?
The InChIKey is VDZXVUVFHBWSHW-AUWRNDPUSA-N. The full InChI is InChI=1S/C22H43N5O/c1-8-24-13-16-28-15-10-11-21(17-19(3)4)26-18-27(7)14-12-20(5)22(23-6)25-9-2/h10-12,17,19,24,26H,8-9,13-16,18H2,1-7H3,(H,23,25)/b11-10-,20-12-,21-17+.
What are the key properties of (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide?
(Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide has a molecular weight of 393.62 g/mol, XLogP of 2.77, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethyl-4-[[[(2Z,4E)-1-[2-(ethylamino)ethoxy]-6-methylhepta-2,4-dien-4-yl]amino]methyl-methylamino]-N',2-dimethylbut-2-enimidamide is sourced from PubChem (CID 154992788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).