ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate

C18H26BrN3O2 — CID 111650022

IUPACethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C18H26BrN3O2/c1-3-24-16(23)9-6-12-21-17(20-2)22-13-18(10-11-18)14-7-4-5-8-15(14)19/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,20,21,22)
InChIKeyURLMUYJUXXRTLO-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.99
Rot. Bonds8

About ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate

ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate (PubChem CID 111650022) has the molecular formula C18H26BrN3O2 and a molecular weight of 396.33 g/mol. Its IUPAC name is ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate
PubChem CID111650022
Molecular FormulaC18H26BrN3O2
Molecular Weight396.33 g/mol
Exact Mass395.12
IUPAC Nameethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate
SMILESCCOC(=O)CCCN/C(=N\C)NCC1(c2ccccc2Br)CC1
InChIInChI=1S/C18H26BrN3O2/c1-3-24-16(23)9-6-12-21-17(20-2)22-13-18(10-11-18)14-7-4-5-8-15(14)19/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,20,21,22)
InChIKeyURLMUYJUXXRTLO-UHFFFAOYSA-N
XLogP2.99
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.99
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'}

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Related Compounds

methyl 5-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111650213
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111649864
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111650098
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111650145
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111650167
ethyl 4-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]butanoate
CID 111135947
ethyl 4-[[N-[(1-ethylcyclobutyl)methyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 109469358
ethyl 4-[[N-[2-(1H-indol-3-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate
CID 110996155
2-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-pyridin-3-ylacetamide
CID 111649882
1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111649934
ethyl 4-[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]butanoate
CID 111342173
ethyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate
CID 110954738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate?
The IUPAC name of ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate (CID 111650022) is ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate is CCOC(=O)CCCN/C(=N\C)NCC1(c2ccccc2Br)CC1.
What is the InChIKey of ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate?
The InChIKey is URLMUYJUXXRTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O2/c1-3-24-16(23)9-6-12-21-17(20-2)22-13-18(10-11-18)14-7-4-5-8-15(14)19/h4-5,7-8H,3,6,9-13H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate?
ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate has a molecular weight of 396.33 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[[1-(2-bromophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]butanoate is sourced from PubChem (CID 111650022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).