methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate

C22H25FN4O4 — CID 50819477

IUPACmethyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/CCN2CCOCC2)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H25FN4O4/c1-30-21(29)17-3-2-4-19(15-17)25-22(24-9-10-27-11-13-31-14-12-27)26-20(28)16-5-7-18(23)8-6-16/h2-8,15H,9-14H2,1H3,(H2,24,25,26,28)
InChIKeyWXBVYGDXVCVYML-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.14
Rot. Bonds6

About methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate

methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate (PubChem CID 50819477) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
PubChem CID50819477
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Namemethyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
SMILESCOC(=O)c1cccc(N/C(=N/CCN2CCOCC2)NC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C22H25FN4O4/c1-30-21(29)17-3-2-4-19(15-17)25-22(24-9-10-27-11-13-31-14-12-27)26-20(28)16-5-7-18(23)8-6-16/h2-8,15H,9-14H2,1H3,(H2,24,25,26,28)
InChIKeyWXBVYGDXVCVYML-UHFFFAOYSA-N
XLogP2.14
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
CID 50820218
4-ethyl-N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819647
4-fluoro-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819510
N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819646
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819648
N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 50819452
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50819283
N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50820095
4-methyl-N-[N'-(2-morpholin-4-ylethyl)-N-(3-propan-2-ylphenyl)carbamimidoyl]benzamide
CID 50819517
N-[N-(3,4-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50820068
3-acetamido-N-[N-(2-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819907
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819390

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate?
The IUPAC name of methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate (CID 50819477) is methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate?
The canonical SMILES for methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate is COC(=O)c1cccc(N/C(=N/CCN2CCOCC2)NC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate?
The InChIKey is WXBVYGDXVCVYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c1-30-21(29)17-3-2-4-19(15-17)25-22(24-9-10-27-11-13-31-14-12-27)26-20(28)16-5-7-18(23)8-6-16/h2-8,15H,9-14H2,1H3,(H2,24,25,26,28).
What are the key properties of methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate?
methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate has a molecular weight of 428.46 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate is sourced from PubChem (CID 50819477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).