N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide

C21H26F2N4O2 — CID 111287683

IUPACN-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H26F2N4O2/c1-15(28)26-18-8-4-16(5-9-18)12-13-25-21(24-2)27(3)14-17-6-10-19(11-7-17)29-20(22)23/h4-11,20H,12-14H2,1-3H3,(H,24,25)(H,26,28)
InChIKeyNHXDQCHWHVQMFE-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.50
Rot. Bonds8

About N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide

N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide (PubChem CID 111287683) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
PubChem CID111287683
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC NameN-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
SMILESC/N=C(/NCCc1ccc(NC(C)=O)cc1)N(C)Cc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H26F2N4O2/c1-15(28)26-18-8-4-16(5-9-18)12-13-25-21(24-2)27(3)14-17-6-10-19(11-7-17)29-20(22)23/h4-11,20H,12-14H2,1-3H3,(H,24,25)(H,26,28)
InChIKeyNHXDQCHWHVQMFE-UHFFFAOYSA-N
XLogP3.50
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N-[4-[2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111271260
N-[4-[2-[[N-[(4-bromophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111292771
2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111288210
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111288369
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(furan-2-yl)ethyl]-1,2-dimethylguanidine
CID 111287775
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111288688
3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine
CID 111288315
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514389
3-[3-(benzenesulfonyl)propyl]-1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288558
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-1,2-dimethylguanidine
CID 111287715
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-1,2-dimethylguanidine
CID 111288531
2-(4-acetamidophenyl)sulfanyl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 26599961

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide (CID 111287683) is N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide is C/N=C(/NCCc1ccc(NC(C)=O)cc1)N(C)Cc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
The InChIKey is NHXDQCHWHVQMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-15(28)26-18-8-4-16(5-9-18)12-13-25-21(24-2)27(3)14-17-6-10-19(11-7-17)29-20(22)23/h4-11,20H,12-14H2,1-3H3,(H,24,25)(H,26,28).
What are the key properties of N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide?
N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide has a molecular weight of 404.46 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[N-[[4-(difluoromethoxy)phenyl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]phenyl]acetamide is sourced from PubChem (CID 111287683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).