N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

C22H30ClIN4O3 — CID 111683269

IUPACN-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C22H29ClN4O3.HI/c1-15(30-20-11-6-5-10-19(20)29-4)14-26-22(24-3)25-13-12-21(28)27-18-9-7-8-17(23)16(18)2;/h5-11,15H,12-14H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyUUOFCGDSXLPRFN-UHFFFAOYSA-N
MW560.86 g/mol
LogP4.24
Rot. Bonds9

About N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide

N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111683269) has the molecular formula C22H30ClIN4O3 and a molecular weight of 560.86 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
PubChem CID111683269
Molecular FormulaC22H30ClIN4O3
Molecular Weight560.86 g/mol
Exact Mass560.11
IUPAC NameN-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
SMILESC/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCC(C)Oc1ccccc1OC.I
InChIInChI=1S/C22H29ClN4O3.HI/c1-15(30-20-11-6-5-10-19(20)29-4)14-26-22(24-3)25-13-12-21(28)27-18-9-7-8-17(23)16(18)2;/h5-11,15H,12-14H2,1-4H3,(H,27,28)(H2,24,25,26);1H
InChIKeyUUOFCGDSXLPRFN-UHFFFAOYSA-N
XLogP4.24
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.86
LogP ≤ 54.24
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

3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111683641
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N-(3-chloro-2-methylphenyl)-3-[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
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N-(3-chloro-2-methylphenyl)-3-[(N,N'-dimethylcarbamimidoyl)amino]propanamide
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3-[(N-butan-2-yl-N'-methylcarbamimidoyl)amino]-N-(3-chloro-2-methylphenyl)propanamide;hydroiodide
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tert-butyl N-[3-[[N-[3-(3-chloro-2-methylanilino)-3-oxopropyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886836
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]propanamide;hydroiodide
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1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 75494544
N-(3-chloro-2-methylphenyl)-3-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111416216
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111682849
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CID 111683041
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide (CID 111683269) is N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is C/N=C(/NCCC(=O)Nc1cccc(Cl)c1C)NCC(C)Oc1ccccc1OC.I.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is UUOFCGDSXLPRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3.HI/c1-15(30-20-11-6-5-10-19(20)29-4)14-26-22(24-3)25-13-12-21(28)27-18-9-7-8-17(23)16(18)2;/h5-11,15H,12-14H2,1-4H3,(H,27,28)(H2,24,25,26);1H.
What are the key properties of N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide?
N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 560.86 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-3-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111683269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).