N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide

C19H29FN4O — CID 111266017

IUPACN-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESCCN/C(=N\Cc1ccccc1F)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C19H29FN4O/c1-2-21-19(24-14-16-10-6-7-11-17(16)20)23-13-12-22-18(25)15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyQASQJXAUVYSSLM-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.58
Rot. Bonds7

About N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide

N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide (PubChem CID 111266017) has the molecular formula C19H29FN4O and a molecular weight of 348.47 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
PubChem CID111266017
Molecular FormulaC19H29FN4O
Molecular Weight348.47 g/mol
Exact Mass348.23
IUPAC NameN-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
SMILESCCN/C(=N\Cc1ccccc1F)NCCNC(=O)C1CCCCC1
InChIInChI=1S/C19H29FN4O/c1-2-21-19(24-14-16-10-6-7-11-17(16)20)23-13-12-22-18(25)15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3,(H,22,25)(H2,21,23,24)
InChIKeyQASQJXAUVYSSLM-UHFFFAOYSA-N
XLogP2.58
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.58
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

N-cyclohexyl-3-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]propanamide
CID 111267039
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111901691
N-[2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927610
N-[2-[[N'-[(2-cyclopentyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928033
2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111265729
N-[2-[[N-ethyl-N'-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 109445821
N-[2-[[N'-[(2-cyclobutyloxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111625873
N-[2-(2-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 78792132
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544
N-[2-[[N-ethyl-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111556131
N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927987

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide (CID 111266017) is N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide is CCN/C(=N\Cc1ccccc1F)NCCNC(=O)C1CCCCC1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
The InChIKey is QASQJXAUVYSSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O/c1-2-21-19(24-14-16-10-6-7-11-17(16)20)23-13-12-22-18(25)15-8-4-3-5-9-15/h6-7,10-11,15H,2-5,8-9,12-14H2,1H3,(H,22,25)(H2,21,23,24).
What are the key properties of N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide?
N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide has a molecular weight of 348.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 111266017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).