3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide

C18H29BrN4O2 — CID 111971956

IUPAC3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(Br)c1)NCCOCCC(C)C
InChIInChI=1S/C18H29BrN4O2/c1-14(2)7-11-25-12-10-23-18(20-3)22-9-8-21-17(24)15-5-4-6-16(19)13-15/h4-6,13-14H,7-12H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyOJHVDZPLKPAIDT-UHFFFAOYSA-N
MW413.36 g/mol
LogP2.41
Rot. Bonds10

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

3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111971956) has the molecular formula C18H29BrN4O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111971956
Molecular FormulaC18H29BrN4O2
Molecular Weight413.36 g/mol
Exact Mass412.15
IUPAC Name3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESC/N=C(/NCCNC(=O)c1cccc(Br)c1)NCCOCCC(C)C
InChIInChI=1S/C18H29BrN4O2/c1-14(2)7-11-25-12-10-23-18(20-3)22-9-8-21-17(24)15-5-4-6-16(19)13-15/h4-6,13-14H,7-12H2,1-3H3,(H,21,24)(H2,20,22,23)
InChIKeyOJHVDZPLKPAIDT-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

3-bromo-N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111692915
3-bromo-N-[2-[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110975352
3-methyl-N-[2-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]ethyl]benzamide
CID 110979411
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
3-bromo-N-[3-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 111124588
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111693410
N-ethyl-3-[[[ethylamino-[2-(3-methylbutoxy)ethylamino]methylidene]amino]methyl]benzamide
CID 111970950
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
N-[2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 111693476
3-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109473012
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-(3-methylbutyl)guanidine
CID 110979385
3-bromo-N-[2-[[N-[(2,5-difluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111901802

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide (CID 111971956) is 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide is C/N=C(/NCCNC(=O)c1cccc(Br)c1)NCCOCCC(C)C.
What is the InChIKey of 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is OJHVDZPLKPAIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN4O2/c1-14(2)7-11-25-12-10-23-18(20-3)22-9-8-21-17(24)15-5-4-6-16(19)13-15/h4-6,13-14H,7-12H2,1-3H3,(H,21,24)(H2,20,22,23).
What are the key properties of 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide?
3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]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 3-bromo-N-[2-[[N'-methyl-N-[2-(3-methylbutoxy)ethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111971956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).