N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C22H25F3N4O3 — CID 50819416

IUPACN-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(N/C(=N/CCN2CCOCC2)NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3N4O3/c1-31-19-8-6-18(7-9-19)27-21(26-10-11-29-12-14-32-15-13-29)28-20(30)16-2-4-17(5-3-16)22(23,24)25/h2-9H,10-15H2,1H3,(H2,26,27,28,30)
InChIKeyMIYOAPWCPDQNAF-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.24
Rot. Bonds6

About N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 50819416) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID50819416
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC NameN-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(N/C(=N/CCN2CCOCC2)NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H25F3N4O3/c1-31-19-8-6-18(7-9-19)27-21(26-10-11-29-12-14-32-15-13-29)28-20(30)16-2-4-17(5-3-16)22(23,24)25/h2-9H,10-15H2,1H3,(H2,26,27,28,30)
InChIKeyMIYOAPWCPDQNAF-UHFFFAOYSA-N
XLogP3.24
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-tert-butyl-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819648
4-fluoro-N-[N-(4-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]benzamide
CID 50819510
methyl 4-[[N'-(2-morpholin-4-ylethyl)-N-phenylcarbamimidoyl]carbamoyl]benzoate
CID 50820218
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]-3,5-dimethoxybenzamide
CID 50820098
N-[N-(4-bromophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-fluorobenzamide
CID 50820095
N-[N-(3,5-dimethylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-ethoxybenzamide
CID 50819479
N-[N-(3-fluorophenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819646
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-methoxybenzamide
CID 50819390
N-[N-(3-chloro-4-methylphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-3-methoxybenzamide
CID 50819938
methyl 3-[[N-(4-fluorobenzoyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]benzoate
CID 50819477

Frequently Asked Questions

What is the IUPAC name of N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 50819416) is N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is COc1ccc(N/C(=N/CCN2CCOCC2)NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is MIYOAPWCPDQNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-31-19-8-6-18(7-9-19)27-21(26-10-11-29-12-14-32-15-13-29)28-20(30)16-2-4-17(5-3-16)22(23,24)25/h2-9H,10-15H2,1H3,(H2,26,27,28,30).
What are the key properties of N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 450.46 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(4-methoxyphenyl)-N'-(2-morpholin-4-ylethyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 50819416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).