4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide

C18H29BrN4O2 — CID 111402411

IUPAC4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCOCC(C)C)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H29BrN4O2/c1-14(2)13-25-12-4-9-22-18(20-3)23-11-10-21-17(24)15-5-7-16(19)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyUCWNUMQFOBUTNP-UHFFFAOYSA-N
MW413.36 g/mol
LogP2.41
Rot. Bonds10

About 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide

4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111402411) has the molecular formula C18H29BrN4O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111402411
Molecular FormulaC18H29BrN4O2
Molecular Weight413.36 g/mol
Exact Mass412.15
IUPAC Name4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(\NCCCOCC(C)C)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H29BrN4O2/c1-14(2)13-25-12-4-9-22-18(20-3)23-11-10-21-17(24)15-5-7-16(19)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyUCWNUMQFOBUTNP-UHFFFAOYSA-N
XLogP2.41
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 52.41
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'}

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Related Compounds

N-(2-amino-2-oxoethyl)-4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide
CID 111400839
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
methyl 4-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111402240
4-[[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111401012
4-bromo-3-methyl-N-[3-(2-methylpropoxy)propyl]benzamide
CID 113338751
4-chloro-N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222904
N-[2-[[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111239893
4-bromo-N-[2-[[N-[2-[3-methoxypropyl(methyl)amino]ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111651244
N-[3-(2-methylpropoxy)propyl]-4-sulfamoylbenzamide
CID 103606595
N-[2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111222186

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide (CID 111402411) is 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(\NCCCOCC(C)C)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is UCWNUMQFOBUTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2/c1-14(2)13-25-12-4-9-22-18(20-3)23-11-10-21-17(24)15-5-7-16(19)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,21,24)(H2,20,22,23).
What are the key properties of 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide?
4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 413.36 g/mol, XLogP of 2.41, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111402411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).