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

C21H36IN5O — CID 111238120

IUPACN-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-6-22-21(24-11-10-23-20(27)16(2)3)26-14-12-25(13-15-26)19-9-7-8-17(4)18(19)5;/h7-9,16H,6,10-15H2,1-5H3,(H,22,24)(H,23,27);1H
InChIKeyBQKRYWJBPJGVBB-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.78
Rot. Bonds6

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

N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111238120) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111238120
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC NameN-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C)c2C)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-6-22-21(24-11-10-23-20(27)16(2)3)26-14-12-25(13-15-26)19-9-7-8-17(4)18(19)5;/h7-9,16H,6,10-15H2,1-5H3,(H,22,24)(H,23,27);1H
InChIKeyBQKRYWJBPJGVBB-UHFFFAOYSA-N
XLogP2.78
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.78
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-methylphenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111421386
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111238396
methyl 3-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]propanoate
CID 111238541
methyl 5-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]pentanoate
CID 111238067
4-(2,3-dimethylphenyl)-N-ethyl-N'-(2-pyridin-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111238076
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791
4-(2,3-dimethylphenyl)-N-ethyl-N'-[4-(2-methoxyethoxy)butyl]piperazine-1-carboximidamide;hydroiodide
CID 111238420
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(4-methylpiperazin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111238082
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111238186
N-[2-[[ethylamino-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide
CID 111233927
4-(2,3-dimethylphenyl)-N-ethyl-N'-[2-(furan-2-yl)-2-hydroxyethyl]piperazine-1-carboximidamide;hydroiodide
CID 111238470
4-[[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]methyl]benzamide
CID 111238187

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111238120) is N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)N1CCN(c2cccc(C)c2C)CC1.I.
What is the InChIKey of N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is BQKRYWJBPJGVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-6-22-21(24-11-10-23-20(27)16(2)3)26-14-12-25(13-15-26)19-9-7-8-17(4)18(19)5;/h7-9,16H,6,10-15H2,1-5H3,(H,22,24)(H,23,27);1H.
What are the key properties of N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[4-(2,3-dimethylphenyl)piperazin-1-yl]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111238120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).