N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide

C22H29ClIN5O2 — CID 111184705

IUPACN-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H28ClN5O2.HI/c1-24-22(25-12-4-7-21(30)26-18-10-8-17(23)9-11-18)28-15-13-27(14-16-28)19-5-2-3-6-20(19)29;/h2-3,5-6,8-11,29H,4,7,12-16H2,1H3,(H,24,25)(H,26,30);1H
InChIKeyWRPGGROOFCEDAT-UHFFFAOYSA-N
MW557.86 g/mol
LogP3.78
Rot. Bonds6

About N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide

N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide (PubChem CID 111184705) has the molecular formula C22H29ClIN5O2 and a molecular weight of 557.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide
PubChem CID111184705
Molecular FormulaC22H29ClIN5O2
Molecular Weight557.86 g/mol
Exact Mass557.11
IUPAC NameN-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide
SMILESC/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H28ClN5O2.HI/c1-24-22(25-12-4-7-21(30)26-18-10-8-17(23)9-11-18)28-15-13-27(14-16-28)19-5-2-3-6-20(19)29;/h2-3,5-6,8-11,29H,4,7,12-16H2,1H3,(H,24,25)(H,26,30);1H
InChIKeyWRPGGROOFCEDAT-UHFFFAOYSA-N
XLogP3.78
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.86
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-chlorophenyl)-4-[[N-methyl-C-(4-pyrimidin-2-ylpiperazin-1-yl)carbonimidoyl]amino]butanamide
CID 111205846
N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
CID 111185637
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
N-[3-(ethylsulfonylamino)propyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111186409
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
4-(2-hydroxyphenyl)-N-(5-methoxypentyl)-N'-methylpiperazine-1-carboximidamide
CID 111185592
N-(4-fluorophenyl)-2-[[C-[4-(2-fluorophenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]acetamide
CID 111148741
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-(4-chlorophenyl)-4-[(N'-methyl-N-prop-2-enylcarbamimidoyl)amino]butanamide;hydroiodide
CID 110981118
4-(2-chlorophenyl)-N'-methyl-N-(3-methylsulfonylpropyl)piperazine-1-carboximidamide;hydroiodide
CID 111177333
2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]-N-phenylacetamide
CID 111184702
N-[2-(4-fluorophenyl)ethyl]-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111184191

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide?
The IUPAC name of N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide (CID 111184705) is N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide?
The canonical SMILES for N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide is C/N=C(\NCCCC(=O)Nc1ccc(Cl)cc1)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide?
The InChIKey is WRPGGROOFCEDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2.HI/c1-24-22(25-12-4-7-21(30)26-18-10-8-17(23)9-11-18)28-15-13-27(14-16-28)19-5-2-3-6-20(19)29;/h2-3,5-6,8-11,29H,4,7,12-16H2,1H3,(H,24,25)(H,26,30);1H.
What are the key properties of N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide?
N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide has a molecular weight of 557.86 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]butanamide;hydroiodide is sourced from PubChem (CID 111184705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).