methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

C18H27BrIN3O2 — CID 111650213

IUPACmethyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCC1(c2ccccc2Br)CC1.I
InChIInChI=1S/C18H26BrN3O2.HI/c1-20-17(21-12-6-5-9-16(23)24-2)22-13-18(10-11-18)14-7-3-4-8-15(14)19;/h3-4,7-8H,5-6,9-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyHSIYYOBLQYIZRU-UHFFFAOYSA-N
MW524.24 g/mol
LogP3.61
Rot. Bonds8

About methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111650213) has the molecular formula C18H27BrIN3O2 and a molecular weight of 524.24 g/mol. Its IUPAC name is methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111650213
Molecular FormulaC18H27BrIN3O2
Molecular Weight524.24 g/mol
Exact Mass523.03
IUPAC Namemethyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCC1(c2ccccc2Br)CC1.I
InChIInChI=1S/C18H26BrN3O2.HI/c1-20-17(21-12-6-5-9-16(23)24-2)22-13-18(10-11-18)14-7-3-4-8-15(14)19;/h3-4,7-8H,5-6,9-13H2,1-2H3,(H2,20,21,22);1H
InChIKeyHSIYYOBLQYIZRU-UHFFFAOYSA-N
XLogP3.61
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.24
LogP ≤ 53.61
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'}

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Related Compounds

ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 111650022
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111650098
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111649864
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 6-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]hexanoate
CID 111134975
methyl 5-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 109470016
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629484
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111649953
methyl 5-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]pentanoate
CID 111005121

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide (CID 111650213) is methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCC1(c2ccccc2Br)CC1.I.
What is the InChIKey of methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is HSIYYOBLQYIZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2.HI/c1-20-17(21-12-6-5-9-16(23)24-2)22-13-18(10-11-18)14-7-3-4-8-15(14)19;/h3-4,7-8H,5-6,9-13H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 524.24 g/mol, XLogP of 3.61, 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-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111650213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).