N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide

C17H26FN5O — CID 111075697

IUPACN-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
SMILESCCN1CCCC1C/N=C(\N)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C17H26FN5O/c1-2-23-11-5-6-13(23)12-22-17(19)21-10-9-20-16(24)14-7-3-4-8-15(14)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,24)(H3,19,21,22)
InChIKeyHSMVTIKKVRUVSU-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.94
Rot. Bonds7

About N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide

N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide (PubChem CID 111075697) has the molecular formula C17H26FN5O and a molecular weight of 335.43 g/mol. Its IUPAC name is N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
PubChem CID111075697
Molecular FormulaC17H26FN5O
Molecular Weight335.43 g/mol
Exact Mass335.21
IUPAC NameN-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
SMILESCCN1CCCC1C/N=C(\N)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C17H26FN5O/c1-2-23-11-5-6-13(23)12-22-17(19)21-10-9-20-16(24)14-7-3-4-8-15(14)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,24)(H3,19,21,22)
InChIKeyHSMVTIKKVRUVSU-UHFFFAOYSA-N
XLogP0.94
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.94
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

N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111055632
1-[2-(benzenesulfonamido)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111043928
N-[3-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide
CID 111094419
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111810744
1-[2-(4-ethylphenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111802716
1-[3-[benzyl(methyl)amino]propyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111035045
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111077839
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111024722
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111043801
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111063441
2-[(1-ethylpyrrolidin-2-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110912442
2-fluoro-N-[2-[(N'-hexylcarbamimidoyl)amino]ethyl]benzamide
CID 111075665

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide (CID 111075697) is N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide is CCN1CCCC1C/N=C(\N)NCCNC(=O)c1ccccc1F.
What is the InChIKey of N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide?
The InChIKey is HSMVTIKKVRUVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN5O/c1-2-23-11-5-6-13(23)12-22-17(19)21-10-9-20-16(24)14-7-3-4-8-15(14)18/h3-4,7-8,13H,2,5-6,9-12H2,1H3,(H,20,24)(H3,19,21,22).
What are the key properties of N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide?
N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide has a molecular weight of 335.43 g/mol, XLogP of 0.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 111075697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).