N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide

C22H25FN4O4 — CID 50819283

IUPACN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
SMILESO=C(N/C(=N\CCN1CCOCC1)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O4/c23-17-3-1-16(2-4-17)21(28)26-22(24-7-8-27-9-11-29-12-10-27)25-18-5-6-19-20(15-18)31-14-13-30-19/h1-6,15H,7-14H2,(H2,24,25,26,28)
InChIKeyTYROOGURHNEQMT-UHFFFAOYSA-N
MW428.46 g/mol
LogP2.13
Rot. Bonds5

About N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide

N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide (PubChem CID 50819283) has the molecular formula C22H25FN4O4 and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
PubChem CID50819283
Molecular FormulaC22H25FN4O4
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC NameN-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
SMILESO=C(N/C(=N\CCN1CCOCC1)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O4/c23-17-3-1-16(2-4-17)21(28)26-22(24-7-8-27-9-11-29-12-10-27)25-18-5-6-19-20(15-18)31-14-13-30-19/h1-6,15H,7-14H2,(H2,24,25,26,28)
InChIKeyTYROOGURHNEQMT-UHFFFAOYSA-N
XLogP2.13
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 52.13
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

4-fluoro-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819510
N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50820095
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819648
methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
CID 50819477
4-ethyl-N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819647
N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 50819452
N-[N-(3,4-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50820068
N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819646
N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 50819416
N-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]piperidin-4-yl]-4-fluorobenzamide
CID 34792575
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50820002
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819275

Frequently Asked Questions

What is the IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide (CID 50819283) is N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide is O=C(N/C(=N\CCN1CCOCC1)Nc1ccc2c(c1)OCCO2)c1ccc(F)cc1.
What is the InChIKey of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide?
The InChIKey is TYROOGURHNEQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O4/c23-17-3-1-16(2-4-17)21(28)26-22(24-7-8-27-9-11-29-12-10-27)25-18-5-6-19-20(15-18)31-14-13-30-19/h1-6,15H,7-14H2,(H2,24,25,26,28).
What are the key properties of N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide?
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide has a molecular weight of 428.46 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 50819283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).