N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

C20H34IN5O — CID 111421386

IUPACN-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-21-20(23-10-9-22-19(26)16(2)3)25-13-11-24(12-14-25)18-8-6-7-17(4)15-18;/h6-8,15-16H,5,9-14H2,1-4H3,(H,21,23)(H,22,26);1H
InChIKeyVONATXBCMKGTJK-UHFFFAOYSA-N
MW487.43 g/mol
LogP2.47
Rot. Bonds6

About N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111421386) has the molecular formula C20H34IN5O and a molecular weight of 487.43 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111421386
Molecular FormulaC20H34IN5O
Molecular Weight487.43 g/mol
Exact Mass487.18
IUPAC NameN-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C)c2)CC1.I
InChIInChI=1S/C20H33N5O.HI/c1-5-21-20(23-10-9-22-19(26)16(2)3)25-13-11-24(12-14-25)18-8-6-7-17(4)15-18;/h6-8,15-16H,5,9-14H2,1-4H3,(H,21,23)(H,22,26);1H
InChIKeyVONATXBCMKGTJK-UHFFFAOYSA-N
XLogP2.47
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 52.47
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'}

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Related Compounds

N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111238120
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]-3-methoxybenzamide;hydroiodide
CID 111290836
2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]-N-(4-hydroxyphenyl)acetamide
CID 111421421
N-[2-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111290194
4-(3-chlorophenyl)-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111186614
N-[2-[[ethylamino-(4-phenoxypiperidin-1-yl)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 109426489
4-(3-chlorophenyl)-N-ethyl-N'-(2-morpholin-4-ylethyl)piperazine-1-carboximidamide
CID 111186955
N-ethyl-4-(3-methylphenyl)-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]piperazine-1-carboximidamide
CID 111421331
4-(3-chlorophenyl)-N'-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111186948
methyl 3-[[ethylamino-[4-(3-methoxyphenyl)piperazin-1-yl]methylidene]amino]-2-methylpropanoate;hydroiodide
CID 111290666

Frequently Asked Questions

What is the IUPAC name of N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111421386) is N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C)c2)CC1.I.
What is the InChIKey of N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is VONATXBCMKGTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O.HI/c1-5-21-20(23-10-9-22-19(26)16(2)3)25-13-11-24(12-14-25)18-8-6-7-17(4)15-18;/h6-8,15-16H,5,9-14H2,1-4H3,(H,21,23)(H,22,26);1H.
What are the key properties of N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(3-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111421386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).