4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide

C20H29BrN6O — CID 111278287

IUPAC4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H29BrN6O/c1-4-22-20(24-10-5-13-27-16(3)14-15(2)26-27)25-12-11-23-19(28)17-6-8-18(21)9-7-17/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyNFMUIKPHUHMQCU-UHFFFAOYSA-N
MW449.40 g/mol
LogP2.64
Rot. Bonds9

About 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide

4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide (PubChem CID 111278287) has the molecular formula C20H29BrN6O and a molecular weight of 449.40 g/mol. Its IUPAC name is 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
PubChem CID111278287
Molecular FormulaC20H29BrN6O
Molecular Weight449.40 g/mol
Exact Mass448.16
IUPAC Name4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCCn1nc(C)cc1C)NCCNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C20H29BrN6O/c1-4-22-20(24-10-5-13-27-16(3)14-15(2)26-27)25-12-11-23-19(28)17-6-8-18(21)9-7-17/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,28)(H2,22,24,25)
InChIKeyNFMUIKPHUHMQCU-UHFFFAOYSA-N
XLogP2.64
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111278417
methyl 4-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzoate
CID 111279541
4-bromo-N-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]benzamide
CID 111225655
1-N,4-N-bis[3-(3,5-dimethylpyrazol-1-yl)propyl]benzene-1,4-dicarboxamide
CID 43020223
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111279484
N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111280814
4-bromo-N-[2-[[N-ethyl-N'-(4-methylsulfanylbutyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111629167
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111279840
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(2-phenylethyl)guanidine
CID 111134993
1-[2-(2-butoxyethoxy)ethyl]-2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111499485
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111280169
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111200165

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide (CID 111278287) is 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CCCn1nc(C)cc1C)NCCNC(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
The InChIKey is NFMUIKPHUHMQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN6O/c1-4-22-20(24-10-5-13-27-16(3)14-15(2)26-27)25-12-11-23-19(28)17-6-8-18(21)9-7-17/h6-9,14H,4-5,10-13H2,1-3H3,(H,23,28)(H2,22,24,25).
What are the key properties of 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide?
4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide has a molecular weight of 449.40 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[[N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111278287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).