methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

C18H27ClIN3O2 — CID 111640483

IUPACmethyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H26ClN3O2.HI/c1-20-17(21-11-4-3-8-16(23)24-2)22-13-18(9-10-18)14-6-5-7-15(19)12-14;/h5-7,12H,3-4,8-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyKMWKOJNGFMZHFI-UHFFFAOYSA-N
MW479.79 g/mol
LogP3.50
Rot. Bonds8

About methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111640483) has the molecular formula C18H27ClIN3O2 and a molecular weight of 479.79 g/mol. Its IUPAC name is methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111640483
Molecular FormulaC18H27ClIN3O2
Molecular Weight479.79 g/mol
Exact Mass479.08
IUPAC Namemethyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C18H26ClN3O2.HI/c1-20-17(21-11-4-3-8-16(23)24-2)22-13-18(9-10-18)14-6-5-7-15(19)12-14;/h5-7,12H,3-4,8-11,13H2,1-2H3,(H2,20,21,22);1H
InChIKeyKMWKOJNGFMZHFI-UHFFFAOYSA-N
XLogP3.50
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.79
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide with MolForge

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Related Compounds

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
methyl 3-[[N-[[1-(3-fluorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111639230
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-(2-methoxyethyl)acetamide
CID 111640262
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 111640111
methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111650213
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine
CID 111640486
methyl 7-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111357706

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111640483) is methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCC1(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is KMWKOJNGFMZHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2.HI/c1-20-17(21-11-4-3-8-16(23)24-2)22-13-18(9-10-18)14-6-5-7-15(19)12-14;/h5-7,12H,3-4,8-11,13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 479.79 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111640483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).