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

C19H22ClFN4O — CID 111265729

IUPAC2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\Cc1ccccc1F)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H22ClFN4O/c1-2-22-19(25-13-14-7-3-6-10-17(14)21)24-12-11-23-18(26)15-8-4-5-9-16(15)20/h3-10H,2,11-13H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyVLICDWDZUFSNLN-UHFFFAOYSA-N
MW376.86 g/mol
LogP2.96
Rot. Bonds7

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

2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide (PubChem CID 111265729) has the molecular formula C19H22ClFN4O and a molecular weight of 376.86 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
PubChem CID111265729
Molecular FormulaC19H22ClFN4O
Molecular Weight376.86 g/mol
Exact Mass376.15
IUPAC Name2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
SMILESCCN/C(=N\Cc1ccccc1F)NCCNC(=O)c1ccccc1Cl
InChIInChI=1S/C19H22ClFN4O/c1-2-22-19(25-13-14-7-3-6-10-17(14)21)24-12-11-23-18(26)15-8-4-5-9-16(15)20/h3-10H,2,11-13H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyVLICDWDZUFSNLN-UHFFFAOYSA-N
XLogP2.96
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 52.96
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

2-chloro-N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111882398
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111265362
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111174830
N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]cyclohexanecarboxamide
CID 111266017
2-chloro-N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111267791
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(3-methylbutyl)guanidine
CID 110978267
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111173913
2-chloro-N-[2-[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide
CID 111201700
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
tert-butyl N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111175191
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111266544

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide (CID 111265729) is 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide is CCN/C(=N\Cc1ccccc1F)NCCNC(=O)c1ccccc1Cl.
What is the InChIKey of 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
The InChIKey is VLICDWDZUFSNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O/c1-2-22-19(25-13-14-7-3-6-10-17(14)21)24-12-11-23-18(26)15-8-4-5-9-16(15)20/h3-10H,2,11-13H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide?
2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide has a molecular weight of 376.86 g/mol, XLogP of 2.96, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N-ethyl-N'-[(2-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]benzamide is sourced from PubChem (CID 111265729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).