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

C17H27ClIN5O — CID 111030905

IUPACN-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCC(C)C(=O)NCC/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C17H26ClN5O.HI/c1-13(2)16(24)20-7-8-21-17(19)23-11-9-22(10-12-23)15-5-3-14(18)4-6-15;/h3-6,13H,7-12H2,1-2H3,(H2,19,21)(H,20,24);1H
InChIKeyYYRIXNPMPJHBAY-UHFFFAOYSA-N
MW479.79 g/mol
LogP2.17
Rot. Bonds5

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

N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111030905) has the molecular formula C17H27ClIN5O and a molecular weight of 479.79 g/mol. Its IUPAC name is N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111030905
Molecular FormulaC17H27ClIN5O
Molecular Weight479.79 g/mol
Exact Mass479.09
IUPAC NameN-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCC(C)C(=O)NCC/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C17H26ClN5O.HI/c1-13(2)16(24)20-7-8-21-17(19)23-11-9-22(10-12-23)15-5-3-14(18)4-6-15;/h3-6,13H,7-12H2,1-2H3,(H2,19,21)(H,20,24);1H
InChIKeyYYRIXNPMPJHBAY-UHFFFAOYSA-N
XLogP2.17
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.79
LogP ≤ 52.17
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-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
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4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]furan-2-carboxamide
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2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
4-(4-chlorophenyl)-N'-(2-hydroxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111025315
4-(4-chlorophenyl)-N'-[2-(4-ethylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111057235
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037054
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626
4-(4-chlorophenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111067213
N-[2-[[ethylamino-[4-(4-fluorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111165791
4-(4-chlorophenyl)-N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111030905) is N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CC(C)C(=O)NCC/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.I.
What is the InChIKey of N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is YYRIXNPMPJHBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O.HI/c1-13(2)16(24)20-7-8-21-17(19)23-11-9-22(10-12-23)15-5-3-14(18)4-6-15;/h3-6,13H,7-12H2,1-2H3,(H2,19,21)(H,20,24);1H.
What are the key properties of N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 479.79 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111030905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).