4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide

C14H21BrN4O — CID 111075523

IUPAC4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
SMILESCCCC/N=C(\N)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN4O/c1-2-3-8-18-14(16)19-10-9-17-13(20)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20)(H3,16,18,19)
InChIKeyZGNHRQUFVQYGOT-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.88
Rot. Bonds7

About 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide

4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide (PubChem CID 111075523) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
PubChem CID111075523
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
SMILESCCCC/N=C(\N)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN4O/c1-2-3-8-18-14(16)19-10-9-17-13(20)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20)(H3,16,18,19)
InChIKeyZGNHRQUFVQYGOT-UHFFFAOYSA-N
XLogP1.88
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
CID 138995545
4-bromo-N-pentylbenzamide
CID 4167913
N-[3-[[amino-(octylamino)methylidene]amino]propyl]benzamide
CID 111094065
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
4-bromo-N-hexadecylbenzamide
CID 54791037
N-(4-bromophenyl)-3-[(N'-hexylcarbamimidoyl)amino]propanamide
CID 111076869
N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]-3-methoxybenzamide
CID 111043016
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
4-N-(4-bromophenyl)-1-N-butylbenzene-1,4-dicarboxamide
CID 109043765
N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide
CID 111094025
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111130074
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide (CID 111075523) is 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide is CCCC/N=C(\N)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide?
The InChIKey is ZGNHRQUFVQYGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-2-3-8-18-14(16)19-10-9-17-13(20)11-4-6-12(15)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20)(H3,16,18,19).
What are the key properties of 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide?
4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide has a molecular weight of 341.25 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide is sourced from PubChem (CID 111075523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).