3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C17H28ClIN4O2 — CID 111680735

IUPAC3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C17H27ClN4O2.HI/c1-4-10-20-16(23)9-11-21-17(19-3)22-12-13(2)24-15-7-5-14(18)6-8-15;/h5-8,13H,4,9-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyOUHZGRRNRNSIHO-UHFFFAOYSA-N
MW482.79 g/mol
LogP2.81
Rot. Bonds9

About 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111680735) has the molecular formula C17H28ClIN4O2 and a molecular weight of 482.79 g/mol. Its IUPAC name is 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
PubChem CID111680735
Molecular FormulaC17H28ClIN4O2
Molecular Weight482.79 g/mol
Exact Mass482.09
IUPAC Name3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
SMILESCCCNC(=O)CCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.I
InChIInChI=1S/C17H27ClN4O2.HI/c1-4-10-20-16(23)9-11-21-17(19-3)22-12-13(2)24-15-7-5-14(18)6-8-15;/h5-8,13H,4,9-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H
InChIKeyOUHZGRRNRNSIHO-UHFFFAOYSA-N
XLogP2.81
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.79
LogP ≤ 52.81
H-Bond Donors ≤ 53
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

3-[[N-[2-(3-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111679911
1-[2-(3-chlorophenoxy)propyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512865
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-methylguanidine
CID 111680298
1-[2-(4-chlorophenoxy)propyl]-3-[3-(ethylsulfonylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680831
1-[2-(4-chlorophenoxy)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111680602
1-[2-(4-chlorophenoxy)propyl]-3-[3-(dimethylamino)propyl]-2-methylguanidine;hydroiodide
CID 111680497
1-[2-(4-chlorophenoxy)propyl]-3-[3-(methanesulfonamido)propyl]-2-methylguanidine;hydroiodide
CID 111680511
2-[4-[2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 111680783
methyl 3-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propanoate;hydroiodide
CID 111678437
3-[[N'-methyl-N-[2-(4-methylphenyl)propyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111621631
1-[2-(4-chlorophenoxy)propyl]-2-methyl-3-prop-2-ynylguanidine
CID 111680392
2-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide
CID 111680578

Frequently Asked Questions

What is the IUPAC name of 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The IUPAC name of 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111680735) is 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The canonical SMILES for 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NCC(C)Oc1ccc(Cl)cc1.I.
What is the InChIKey of 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
The InChIKey is OUHZGRRNRNSIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN4O2.HI/c1-4-10-20-16(23)9-11-21-17(19-3)22-12-13(2)24-15-7-5-14(18)6-8-15;/h5-8,13H,4,9-12H2,1-3H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?
3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 482.79 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N-[2-(4-chlorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111680735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).