N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

C17H28BrIN4O2 — CID 111998020

IUPACN-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCC(C)Oc1ccccc1Br.I
InChIInChI=1S/C17H27BrN4O2.HI/c1-12(2)16(23)20-9-10-21-17(19-4)22-11-13(3)24-15-8-6-5-7-14(15)18;/h5-8,12-13H,9-11H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyLREYQDULUHUELB-UHFFFAOYSA-N
MW527.25 g/mol
LogP2.77
Rot. Bonds8

About N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111998020) has the molecular formula C17H28BrIN4O2 and a molecular weight of 527.25 g/mol. Its IUPAC name is N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111998020
Molecular FormulaC17H28BrIN4O2
Molecular Weight527.25 g/mol
Exact Mass526.04
IUPAC NameN-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESC/N=C(\NCCNC(=O)C(C)C)NCC(C)Oc1ccccc1Br.I
InChIInChI=1S/C17H27BrN4O2.HI/c1-12(2)16(23)20-9-10-21-17(19-4)22-11-13(3)24-15-8-6-5-7-14(15)18;/h5-8,12-13H,9-11H2,1-4H3,(H,20,23)(H2,19,21,22);1H
InChIKeyLREYQDULUHUELB-UHFFFAOYSA-N
XLogP2.77
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.25
LogP ≤ 52.77
H-Bond Donors ≤ 53
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

1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111968882
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111968318
1-[2-(2-bromophenoxy)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111968582
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111678241
1-[2-(2-bromophenoxy)propyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine
CID 111997639
N-[2-[[N-[2-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111678242
1-[2-(2-bromophenoxy)propyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111752742
N-[2-[[N-[2-(2-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111685041
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111682849
2-[[[2-(2-bromophenoxy)propylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110035917
2-(4-fluorophenyl)-N-[2-[[N-[2-(2-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]acetamide
CID 111682850

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111998020) is N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)C)NCC(C)Oc1ccccc1Br.I.
What is the InChIKey of N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is LREYQDULUHUELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN4O2.HI/c1-12(2)16(23)20-9-10-21-17(19-4)22-11-13(3)24-15-8-6-5-7-14(15)18;/h5-8,12-13H,9-11H2,1-4H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 527.25 g/mol, XLogP of 2.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(2-bromophenoxy)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111998020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).