N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide

C22H26FN5O — CID 111888073

IUPACN-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCc1c[nH]c2cc(F)ccc12)NCCNC(=O)c1ccccc1
InChIInChI=1S/C22H26FN5O/c1-2-24-22(27-13-12-25-21(29)16-6-4-3-5-7-16)26-11-10-17-15-28-20-14-18(23)8-9-19(17)20/h3-9,14-15,28H,2,10-13H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyPEVRPEVUEDRKLO-UHFFFAOYSA-N
MW395.48 g/mol
LogP2.83
Rot. Bonds8

About N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide

N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111888073) has the molecular formula C22H26FN5O and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111888073
Molecular FormulaC22H26FN5O
Molecular Weight395.48 g/mol
Exact Mass395.21
IUPAC NameN-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\CCc1c[nH]c2cc(F)ccc12)NCCNC(=O)c1ccccc1
InChIInChI=1S/C22H26FN5O/c1-2-24-22(27-13-12-25-21(29)16-6-4-3-5-7-16)26-11-10-17-15-28-20-14-18(23)8-9-19(17)20/h3-9,14-15,28H,2,10-13H2,1H3,(H,25,29)(H2,24,26,27)
InChIKeyPEVRPEVUEDRKLO-UHFFFAOYSA-N
XLogP2.83
TPSA81.31 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 52.83
H-Bond Donors ≤ 54
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

N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111888987
N-[2-[[N-ethyl-N'-[2-(5-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111972298
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide
CID 110996221
N-ethyl-4-[[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]methyl]benzamide
CID 111888089
2-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111888256
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111191536
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111361242
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 110995564
3-[[ethylamino-[2-(6-fluoro-1H-indol-3-yl)ethylamino]methylidene]amino]-N-propylpropanamide;hydroiodide
CID 111888210
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111888214
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-methoxypentyl)guanidine
CID 111888613
2-(3-benzylsulfonylpropyl)-1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]guanidine
CID 111887827

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide (CID 111888073) is N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\CCc1c[nH]c2cc(F)ccc12)NCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is PEVRPEVUEDRKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O/c1-2-24-22(27-13-12-25-21(29)16-6-4-3-5-7-16)26-11-10-17-15-28-20-14-18(23)8-9-19(17)20/h3-9,14-15,28H,2,10-13H2,1H3,(H,25,29)(H2,24,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide?
N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 395.48 g/mol, XLogP of 2.83, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[2-(6-fluoro-1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111888073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).