2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide

C19H31IN4O2 — CID 109497434

IUPAC2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCc1ccc(OCC(N)=O)cc1)NCC.I
InChIInChI=1S/C19H30N4O2.HI/c1-4-6-7-14-23(3)19(21-5-2)22-13-12-16-8-10-17(11-9-16)25-15-18(20)24;/h4,8-11H,1,5-7,12-15H2,2-3H3,(H2,20,24)(H,21,22);1H
InChIKeySKDTXPZFVVVFQJ-UHFFFAOYSA-N
MW474.39 g/mol
LogP2.57
Rot. Bonds11

About 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide

2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide (PubChem CID 109497434) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
PubChem CID109497434
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Name2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCc1ccc(OCC(N)=O)cc1)NCC.I
InChIInChI=1S/C19H30N4O2.HI/c1-4-6-7-14-23(3)19(21-5-2)22-13-12-16-8-10-17(11-9-16)25-15-18(20)24;/h4,8-11H,1,5-7,12-15H2,2-3H3,(H2,20,24)(H,21,22);1H
InChIKeySKDTXPZFVVVFQJ-UHFFFAOYSA-N
XLogP2.57
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967
3-ethyl-2-[3-(4-methoxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109499499
N-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenyl]acetamide
CID 109498912
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
2-[4-[2-[[ethylamino-[(4-methoxyphenyl)methyl-methylamino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111271207
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
2-[3-[[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 109483588
2-[4-[2-[[[[4-(difluoromethoxy)phenyl]methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111287650
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
5-[[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]methyl]furan-2-carboxamide
CID 109498764
3-ethyl-1-hept-6-enyl-1-methyl-2-[2-(4-methylsulfonylphenoxy)ethyl]guanidine;hydroiodide
CID 109483100

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide (CID 109497434) is 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide is C=CCCCN(C)/C(=N/CCc1ccc(OCC(N)=O)cc1)NCC.I.
What is the InChIKey of 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
The InChIKey is SKDTXPZFVVVFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2.HI/c1-4-6-7-14-23(3)19(21-5-2)22-13-12-16-8-10-17(11-9-16)25-15-18(20)24;/h4,8-11H,1,5-7,12-15H2,2-3H3,(H2,20,24)(H,21,22);1H.
What are the key properties of 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide?
2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide has a molecular weight of 474.39 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 109497434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).