N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide

C20H33IN4O — CID 109498091

IUPACN-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCC(=O)N(C)Cc1ccccc1)NCC.I
InChIInChI=1S/C20H32N4O.HI/c1-5-7-11-16-23(3)20(21-6-2)22-15-14-19(25)24(4)17-18-12-9-8-10-13-18;/h5,8-10,12-13H,1,6-7,11,14-17H2,2-4H3,(H,21,22);1H
InChIKeyZFBDGXJKOJGTSD-UHFFFAOYSA-N
MW472.42 g/mol
LogP3.52
Rot. Bonds10

About N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide

N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide (PubChem CID 109498091) has the molecular formula C20H33IN4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
PubChem CID109498091
Molecular FormulaC20H33IN4O
Molecular Weight472.42 g/mol
Exact Mass472.17
IUPAC NameN-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide
SMILESC=CCCCN(C)/C(=N/CCC(=O)N(C)Cc1ccccc1)NCC.I
InChIInChI=1S/C20H32N4O.HI/c1-5-7-11-16-23(3)20(21-6-2)22-15-14-19(25)24(4)17-18-12-9-8-10-13-18;/h5,8-10,12-13H,1,6-7,11,14-17H2,2-4H3,(H,21,22);1H
InChIKeyZFBDGXJKOJGTSD-UHFFFAOYSA-N
XLogP3.52
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-(2-benzylsulfinylethyl)-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498246
3-[[ethylamino-[hept-6-enyl(methyl)amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109484122
N-[3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]propyl]benzamide
CID 109498538
3-ethyl-2-[3-(4-hydroxyphenyl)propyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497347
N-[4-[2-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]ethyl]phenyl]acetamide
CID 109498912
3-ethyl-2-[2-(3-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497259
3-ethyl-1-methyl-1-pent-4-enyl-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 109499207
3-ethyl-1-methyl-2-[2-(4-methylsulfonylphenyl)ethyl]-1-pent-4-enylguanidine;hydroiodide
CID 109499551
3-ethyl-2-[2-(4-fluorophenyl)ethyl]-1-methyl-1-pent-4-enylguanidine
CID 109497096
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
2-[(1-benzylimidazol-2-yl)methyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109497849
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-pent-4-enylguanidine;hydroiodide
CID 109498967

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The IUPAC name of N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide (CID 109498091) is N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide.
What is the SMILES notation for N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The canonical SMILES for N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide is C=CCCCN(C)/C(=N/CCC(=O)N(C)Cc1ccccc1)NCC.I.
What is the InChIKey of N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
The InChIKey is ZFBDGXJKOJGTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O.HI/c1-5-7-11-16-23(3)20(21-6-2)22-15-14-19(25)24(4)17-18-12-9-8-10-13-18;/h5,8-10,12-13H,1,6-7,11,14-17H2,2-4H3,(H,21,22);1H.
What are the key properties of N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide?
N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide has a molecular weight of 472.42 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[ethylamino-[methyl(pent-4-enyl)amino]methylidene]amino]-N-methylpropanamide;hydroiodide is sourced from PubChem (CID 109498091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).