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

C16H25BrN4O — CID 111130074

IUPAC4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
SMILESCCCCCN/C(=N\C)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H25BrN4O/c1-3-4-5-10-20-16(18-2)21-12-11-19-15(22)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyBZGANSYUUPNMDV-UHFFFAOYSA-N
MW369.31 g/mol
LogP2.53
Rot. Bonds8

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

4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide (PubChem CID 111130074) has the molecular formula C16H25BrN4O and a molecular weight of 369.31 g/mol. Its IUPAC name is 4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
PubChem CID111130074
Molecular FormulaC16H25BrN4O
Molecular Weight369.31 g/mol
Exact Mass368.12
IUPAC Name4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
SMILESCCCCCN/C(=N\C)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C16H25BrN4O/c1-3-4-5-10-20-16(18-2)21-12-11-19-15(22)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,19,22)(H2,18,20,21)
InChIKeyBZGANSYUUPNMDV-UHFFFAOYSA-N
XLogP2.53
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.31
LogP ≤ 52.53
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-pentylbenzamide
CID 4167913
4-bromo-N-hexadecylbenzamide
CID 54791037
4-methoxy-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide
CID 111128457
3-bromo-N-[3-[(N'-methyl-N-pentylcarbamimidoyl)amino]propyl]benzamide
CID 111128775
4-bromo-N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]benzamide
CID 110917998
4-bromo-N-[2-(butylcarbamoylamino)ethyl]benzamide
CID 47322695
4-bromo-N-[2-[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 110942711
4-bromo-N-[3-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109471818
4-bromo-N-[2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111402411
4-bromo-N-[3-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]propyl]benzamide
CID 111349836
N-ethyl-4-[[(N-hexyl-N'-methylcarbamimidoyl)amino]methyl]benzamide
CID 111161911
4-bromo-N-[3-[[N-[2-(tert-butylamino)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111383899

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide (CID 111130074) is 4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide is CCCCCN/C(=N\C)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide?
The InChIKey is BZGANSYUUPNMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O/c1-3-4-5-10-20-16(18-2)21-12-11-19-15(22)13-6-8-14(17)9-7-13/h6-9H,3-5,10-12H2,1-2H3,(H,19,22)(H2,18,20,21).
What are the key properties of 4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide?
4-bromo-N-[2-[(N'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide has a molecular weight of 369.31 g/mol, XLogP of 2.53, 8 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'-methyl-N-pentylcarbamimidoyl)amino]ethyl]benzamide is sourced from PubChem (CID 111130074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).