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

C13H19BrN4O2 — CID 138995545

IUPAC4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCOCC/N=C(\N)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN4O2/c1-20-9-8-18-13(15)17-7-6-16-12(19)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,16,19)(H3,15,17,18)
InChIKeyLAEAUHHGJRMALW-UHFFFAOYSA-N
MW343.23 g/mol
LogP0.73
Rot. Bonds7

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

4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide (PubChem CID 138995545) has the molecular formula C13H19BrN4O2 and a molecular weight of 343.23 g/mol. Its IUPAC name is 4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
PubChem CID138995545
Molecular FormulaC13H19BrN4O2
Molecular Weight343.23 g/mol
Exact Mass342.07
IUPAC Name4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide
SMILESCOCC/N=C(\N)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C13H19BrN4O2/c1-20-9-8-18-13(15)17-7-6-16-12(19)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,16,19)(H3,15,17,18)
InChIKeyLAEAUHHGJRMALW-UHFFFAOYSA-N
XLogP0.73
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 50.73
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

4-bromo-N-[2-[(N'-butylcarbamimidoyl)amino]ethyl]benzamide
CID 111075523
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
N-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]-4-bromobenzamide;hydroiodide
CID 111075534
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 110913777
N-[2-[(4-bromobenzoyl)amino]ethyl]-3,5-dimethoxybenzamide
CID 108539326
4-bromo-N-(2-methoxyethoxy)benzamide
CID 79676789
2-[2-(2-methoxyethoxy)ethyl]-1-(2-methoxyethyl)guanidine
CID 110918294
N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]-4-bromobenzamide
CID 111094025
N-[2-[[(2S)-2-aminopropanoyl]amino]ethyl]-4-bromobenzamide
CID 119299513
4-bromo-N-[2-(cyclopropanecarbonylamino)ethyl]benzamide
CID 47098981
4-bromo-N-[2-[[N'-[2-(cyclopropanecarbonylamino)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111926907

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide (CID 138995545) is 4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide is COCC/N=C(\N)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is LAEAUHHGJRMALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O2/c1-20-9-8-18-13(15)17-7-6-16-12(19)10-2-4-11(14)5-3-10/h2-5H,6-9H2,1H3,(H,16,19)(H3,15,17,18).
What are the key properties of 4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide?
4-bromo-N-[2-[[N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 343.23 g/mol, XLogP of 0.73, 7 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'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 138995545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).