2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide

C19H32IN5O — CID 110960292

IUPAC2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-3-10-21-18(25)15-22-19(20-4-2)24-13-11-23(12-14-24)16-17-8-6-5-7-9-17;/h5-9H,3-4,10-16H2,1-2H3,(H,20,22)(H,21,25);1H
InChIKeyYUWBTCPXQURYQZ-UHFFFAOYSA-N
MW473.40 g/mol
LogP1.91
Rot. Bonds7

About 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide

2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide (PubChem CID 110960292) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
PubChem CID110960292
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide
SMILESCCCNC(=O)C/N=C(\NCC)N1CCN(Cc2ccccc2)CC1.I
InChIInChI=1S/C19H31N5O.HI/c1-3-10-21-18(25)15-22-19(20-4-2)24-13-11-23(12-14-24)16-17-8-6-5-7-9-17;/h5-9H,3-4,10-16H2,1-2H3,(H,20,22)(H,21,25);1H
InChIKeyYUWBTCPXQURYQZ-UHFFFAOYSA-N
XLogP1.91
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 51.91
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

4-benzyl-N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110959650
2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 110959630
2-[[[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(ethylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111357447
4-benzyl-N-ethyl-N'-(2-sulfamoylethyl)piperazine-1-carboximidamide;hydroiodide
CID 110960578
N'-[2-(4-benzylpiperazin-1-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110956186
2-[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N-propylacetamide;hydroiodide
CID 111133838
N-ethyl-2-[[ethylamino-(4-phenylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110961774
2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 111363658
2-[[anilino(piperidin-1-yl)methylidene]amino]-N-propylacetamide;hydroiodide
CID 111032173
N-[2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 110960051
4-benzyl-N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]piperazine-1-carboximidamide
CID 110959693

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The IUPAC name of 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide (CID 110960292) is 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide.
What is the SMILES notation for 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The canonical SMILES for 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide is CCCNC(=O)C/N=C(\NCC)N1CCN(Cc2ccccc2)CC1.I.
What is the InChIKey of 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
The InChIKey is YUWBTCPXQURYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-3-10-21-18(25)15-22-19(20-4-2)24-13-11-23(12-14-24)16-17-8-6-5-7-9-17;/h5-9H,3-4,10-16H2,1-2H3,(H,20,22)(H,21,25);1H.
What are the key properties of 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide?
2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-benzylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-propylacetamide;hydroiodide is sourced from PubChem (CID 110960292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).