3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide

C18H29ClIN5O — CID 111073388

IUPAC3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
SMILESCCC(C)NC(=O)CC/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C18H28ClN5O.HI/c1-3-14(2)22-17(25)8-9-21-18(20)24-12-10-23(11-13-24)16-6-4-15(19)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H2,20,21)(H,22,25);1H
InChIKeyDUMYKICWWBTWCE-UHFFFAOYSA-N
MW493.82 g/mol
LogP2.70
Rot. Bonds6

About 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide

3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide (PubChem CID 111073388) has the molecular formula C18H29ClIN5O and a molecular weight of 493.82 g/mol. Its IUPAC name is 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
PubChem CID111073388
Molecular FormulaC18H29ClIN5O
Molecular Weight493.82 g/mol
Exact Mass493.11
IUPAC Name3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
SMILESCCC(C)NC(=O)CC/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.I
InChIInChI=1S/C18H28ClN5O.HI/c1-3-14(2)22-17(25)8-9-21-18(20)24-12-10-23(11-13-24)16-6-4-15(19)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H2,20,21)(H,22,25);1H
InChIKeyDUMYKICWWBTWCE-UHFFFAOYSA-N
XLogP2.70
TPSA73.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.82
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-methylpropanamide;hydroiodide
CID 111030905
4-(4-chlorophenyl)-N'-propylpiperazine-1-carboximidamide;hydroiodide
CID 110911931
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-ethylacetamide
CID 111032106
3-[[amino-(4-methylpiperidin-1-yl)methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide
CID 110920904
4-(4-chlorophenyl)-N'-(2-hydroxypropyl)piperazine-1-carboximidamide;hydroiodide
CID 111025315
4-(4-chlorophenyl)-N'-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111067213
4-(4-chlorophenyl)-N'-[2-(4-ethylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111057235
4-(4-chlorophenyl)-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111046626
4-(4-chlorophenyl)-N'-(2-ethyl-2-hydroxybutyl)piperazine-1-carboximidamide;hydroiodide
CID 111089094
2-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111037054
N'-but-3-ynyl-4-(4-chlorophenyl)piperazine-1-carboximidamide
CID 119147787
4-(4-chlorophenyl)-N'-[3-(2-oxopyrrolidin-1-yl)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111023124

Frequently Asked Questions

What is the IUPAC name of 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide (CID 111073388) is 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide is CCC(C)NC(=O)CC/N=C(\N)N1CCN(c2ccc(Cl)cc2)CC1.I.
What is the InChIKey of 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide?
The InChIKey is DUMYKICWWBTWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN5O.HI/c1-3-14(2)22-17(25)8-9-21-18(20)24-12-10-23(11-13-24)16-6-4-15(19)5-7-16;/h4-7,14H,3,8-13H2,1-2H3,(H2,20,21)(H,22,25);1H.
What are the key properties of 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide?
3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide has a molecular weight of 493.82 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino-[4-(4-chlorophenyl)piperazin-1-yl]methylidene]amino]-N-butan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 111073388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).