N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide

C20H22BrFN4O2 — CID 50820095

IUPACN-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
SMILESO=C(N/C(=N\CCN1CCOCC1)Nc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22BrFN4O2/c21-16-3-7-18(8-4-16)24-20(23-9-10-26-11-13-28-14-12-26)25-19(27)15-1-5-17(22)6-2-15/h1-8H,9-14H2,(H2,23,24,25,27)
InChIKeyAMOBOZIDUYOPJF-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.12
Rot. Bonds5

About N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide

N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide (PubChem CID 50820095) has the molecular formula C20H22BrFN4O2 and a molecular weight of 449.32 g/mol. Its IUPAC name is N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
PubChem CID50820095
Molecular FormulaC20H22BrFN4O2
Molecular Weight449.32 g/mol
Exact Mass448.09
IUPAC NameN-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
SMILESO=C(N/C(=N\CCN1CCOCC1)Nc1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22BrFN4O2/c21-16-3-7-18(8-4-16)24-20(23-9-10-26-11-13-28-14-12-26)25-19(27)15-1-5-17(22)6-2-15/h1-8H,9-14H2,(H2,23,24,25,27)
InChIKeyAMOBOZIDUYOPJF-UHFFFAOYSA-N
XLogP3.12
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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
4-tert-butyl-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819648
N-[N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50819283
N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethoxybenzamide
CID 50819452
methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
CID 50819477
N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 50819416
4-ethyl-N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819647
methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
CID 50820218
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3,4-dimethylbenzamide
CID 50819275
N-[N-(3,4-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethylbenzamide
CID 50820068
N-[N-(4-bromophenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-4-fluorobenzamide
CID 94089526
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819479

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide?
The IUPAC name of N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide (CID 50820095) is N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide.
What is the SMILES notation for N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide?
The canonical SMILES for N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide is O=C(N/C(=N\CCN1CCOCC1)Nc1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide?
The InChIKey is AMOBOZIDUYOPJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O2/c21-16-3-7-18(8-4-16)24-20(23-9-10-26-11-13-28-14-12-26)25-19(27)15-1-5-17(22)6-2-15/h1-8H,9-14H2,(H2,23,24,25,27).
What are the key properties of N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide?
N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide has a molecular weight of 449.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide is sourced from PubChem (CID 50820095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).