N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide

C21H28N4O2 — CID 111286825

IUPACN-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)N(C)Cc1ccccc1C
InChIInChI=1S/C21H28N4O2/c1-16-8-5-6-9-18(16)15-25(4)21(22-3)23-12-13-27-20-11-7-10-19(14-20)24-17(2)26/h5-11,14H,12-13,15H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyODCYFDDFWVTIDE-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.04
Rot. Bonds7

About N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide

N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide (PubChem CID 111286825) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
PubChem CID111286825
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
SMILESC/N=C(/NCCOc1cccc(NC(C)=O)c1)N(C)Cc1ccccc1C
InChIInChI=1S/C21H28N4O2/c1-16-8-5-6-9-18(16)15-25(4)21(22-3)23-12-13-27-20-11-7-10-19(14-20)24-17(2)26/h5-11,14H,12-13,15H2,1-4H3,(H,22,23)(H,24,26)
InChIKeyODCYFDDFWVTIDE-UHFFFAOYSA-N
XLogP3.04
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[[N-[(4-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111306898
N-[3-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethoxy]phenyl]acetamide;hydroiodide
CID 109383131
3-(2-ethoxyethyl)-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286859
N-[3-[[methyl-[(2-methylphenyl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86987874
N-[3-[2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111362697
N-[3-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111175101
2-[3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111984166
3-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111287028
N-[3-[2-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]ethoxy]phenyl]acetamide
CID 110966880
N-[3-[2-[[N'-methyl-N-[(2-prop-2-enoxyphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide
CID 111556211
2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]-N-(4-fluorophenyl)acetamide
CID 111287563
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402108

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The IUPAC name of N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide (CID 111286825) is N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide.
What is the SMILES notation for N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The canonical SMILES for N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide is C/N=C(/NCCOc1cccc(NC(C)=O)c1)N(C)Cc1ccccc1C.
What is the InChIKey of N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
The InChIKey is ODCYFDDFWVTIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-16-8-5-6-9-18(16)15-25(4)21(22-3)23-12-13-27-20-11-7-10-19(14-20)24-17(2)26/h5-11,14H,12-13,15H2,1-4H3,(H,22,23)(H,24,26).
What are the key properties of N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide?
N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide has a molecular weight of 368.48 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]ethoxy]phenyl]acetamide is sourced from PubChem (CID 111286825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).