N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

C22H29ClIN5O2 — CID 111185637

IUPACN-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cc1Cl)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H28ClN5O2.HI/c1-16-7-8-18(17(23)15-16)26-21(30)9-10-25-22(24-2)28-13-11-27(12-14-28)19-5-3-4-6-20(19)29;/h3-8,15,29H,9-14H2,1-2H3,(H,24,25)(H,26,30);1H
InChIKeyVGTCWVPZNXEFPW-UHFFFAOYSA-N
MW557.86 g/mol
LogP3.70
Rot. Bonds5

About N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide

N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (PubChem CID 111185637) has the molecular formula C22H29ClIN5O2 and a molecular weight of 557.86 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
PubChem CID111185637
Molecular FormulaC22H29ClIN5O2
Molecular Weight557.86 g/mol
Exact Mass557.11
IUPAC NameN-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(\NCCC(=O)Nc1ccc(C)cc1Cl)N1CCN(c2ccccc2O)CC1.I
InChIInChI=1S/C22H28ClN5O2.HI/c1-16-7-8-18(17(23)15-16)26-21(30)9-10-25-22(24-2)28-13-11-27(12-14-28)19-5-3-4-6-20(19)29;/h3-8,15,29H,9-14H2,1-2H3,(H,24,25)(H,26,30);1H
InChIKeyVGTCWVPZNXEFPW-UHFFFAOYSA-N
XLogP3.70
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.86
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-chloro-4-methylphenyl)-3-[[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide
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CID 111184705
N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]-3-methylbenzamide
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N-[2-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111186056
ethyl 4-[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111163413
3-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-(2-chloro-4-methylphenyl)propanamide;hydroiodide
CID 111151317
N-butyl-4-(2-hydroxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111184772
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 110978944
4-(2-hydroxyphenyl)-N'-methyl-N-(3-methylbutyl)piperazine-1-carboximidamide
CID 111185932
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111931109
N-(2-chloro-4-methylphenyl)-3-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111869186
N-(2-chloro-4-methylphenyl)-3-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111191977

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide (CID 111185637) is N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)Nc1ccc(C)cc1Cl)N1CCN(c2ccccc2O)CC1.I.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
The InChIKey is VGTCWVPZNXEFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O2.HI/c1-16-7-8-18(17(23)15-16)26-21(30)9-10-25-22(24-2)28-13-11-27(12-14-28)19-5-3-4-6-20(19)29;/h3-8,15,29H,9-14H2,1-2H3,(H,24,25)(H,26,30);1H.
What are the key properties of N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide?
N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide has a molecular weight of 557.86 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-[[C-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111185637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).