N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide

C15H24BrIN4O2 — CID 110942887

IUPACN-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCOC)NCCC(=O)Nc1ccc(Br)cc1.I
InChIInChI=1S/C15H23BrN4O2.HI/c1-3-17-15(19-10-11-22-2)18-9-8-14(21)20-13-6-4-12(16)5-7-13;/h4-7H,3,8-11H2,1-2H3,(H,20,21)(H2,17,18,19);1H
InChIKeyBUKGZTHHXXEBRW-UHFFFAOYSA-N
MW499.19 g/mol
LogP2.60
Rot. Bonds8

About N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide

N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 110942887) has the molecular formula C15H24BrIN4O2 and a molecular weight of 499.19 g/mol. Its IUPAC name is N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
PubChem CID110942887
Molecular FormulaC15H24BrIN4O2
Molecular Weight499.19 g/mol
Exact Mass498.01
IUPAC NameN-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCOC)NCCC(=O)Nc1ccc(Br)cc1.I
InChIInChI=1S/C15H23BrN4O2.HI/c1-3-17-15(19-10-11-22-2)18-9-8-14(21)20-13-6-4-12(16)5-7-13;/h4-7H,3,8-11H2,1-2H3,(H,20,21)(H2,17,18,19);1H
InChIKeyBUKGZTHHXXEBRW-UHFFFAOYSA-N
XLogP2.60
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.19
LogP ≤ 52.60
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

N-(4-bromophenyl)-3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]propanamide
CID 110976867
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111406806
N-(4-chlorophenyl)-4-[[ethylamino-(2-methoxyethylamino)methylidene]amino]butanamide;hydroiodide
CID 110940639
N-(4-bromo-2-methylphenyl)-3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]propanamide
CID 111406807
3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 110942643
N-(4-bromophenyl)-3-[[N-ethyl-N'-[2-(2-hydroxyethyl)pentyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111711880
3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide
CID 110942644
N-(4-bromo-2-methylphenyl)-3-[(N'-butyl-N-ethylcarbamimidoyl)amino]propanamide
CID 111152026
3-[[N-ethyl-N'-[3-(2-methoxyethoxy)propyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111406446
N-(4-bromophenyl)-3-[[N-(4-ethoxybutyl)-N'-methylcarbamimidoyl]amino]propanamide
CID 111945095
3-[[N-ethyl-N'-(3-methoxypropyl)carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide
CID 110974911
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The IUPAC name of N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide (CID 110942887) is N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide.
What is the SMILES notation for N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The canonical SMILES for N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide is CCN/C(=N\CCOC)NCCC(=O)Nc1ccc(Br)cc1.I.
What is the InChIKey of N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide?
The InChIKey is BUKGZTHHXXEBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O2.HI/c1-3-17-15(19-10-11-22-2)18-9-8-14(21)20-13-6-4-12(16)5-7-13;/h4-7H,3,8-11H2,1-2H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide?
N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 499.19 g/mol, XLogP of 2.60, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 110942887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).