2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

C23H30F2N4O3 — CID 110045801

IUPAC2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOc1cccc(C/N=C(\NCCc2ccccc2)NCC(=O)N(C)C)c1OC(F)F
InChIInChI=1S/C23H30F2N4O3/c1-4-31-19-12-8-11-18(21(19)32-22(24)25)15-27-23(28-16-20(30)29(2)3)26-14-13-17-9-6-5-7-10-17/h5-12,22H,4,13-16H2,1-3H3,(H2,26,27,28)
InChIKeyWXLXEJWGIRQMCI-UHFFFAOYSA-N
MW448.51 g/mol
LogP3.05
Rot. Bonds11

About 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110045801) has the molecular formula C23H30F2N4O3 and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110045801
Molecular FormulaC23H30F2N4O3
Molecular Weight448.51 g/mol
Exact Mass448.23
IUPAC Name2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCOc1cccc(C/N=C(\NCCc2ccccc2)NCC(=O)N(C)C)c1OC(F)F
InChIInChI=1S/C23H30F2N4O3/c1-4-31-19-12-8-11-18(21(19)32-22(24)25)15-27-23(28-16-20(30)29(2)3)26-14-13-17-9-6-5-7-10-17/h5-12,22H,4,13-16H2,1-3H3,(H2,26,27,28)
InChIKeyWXLXEJWGIRQMCI-UHFFFAOYSA-N
XLogP3.05
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 53.05
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

2-[[N'-[[6-(difluoromethoxy)-1,3-benzodioxol-5-yl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045922
2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045824
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111863087
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364859
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(2-phenylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111842475
3-[2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669542
2-[[N'-[(4-bromophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111753546
2-[[N'-[(3-chlorophenyl)methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111540131
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111982990
2-[[N'-benzyl-N-[2-(3,5-dimethylphenyl)ethyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111649192
2-[[N'-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111556157

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110045801) is 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is CCOc1cccc(C/N=C(\NCCc2ccccc2)NCC(=O)N(C)C)c1OC(F)F.
What is the InChIKey of 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is WXLXEJWGIRQMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O3/c1-4-31-19-12-8-11-18(21(19)32-22(24)25)15-27-23(28-16-20(30)29(2)3)26-14-13-17-9-6-5-7-10-17/h5-12,22H,4,13-16H2,1-3H3,(H2,26,27,28).
What are the key properties of 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 448.51 g/mol, XLogP of 3.05, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[2-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-(2-phenylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110045801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).