2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide

C12H18N4O2 — CID 143196886

IUPAC2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
SMILES[H]/N=C(\N)c1ccc(CNC)c(OCC(=O)NC)c1
InChIInChI=1S/C12H18N4O2/c1-15-6-9-4-3-8(12(13)14)5-10(9)18-7-11(17)16-2/h3-5,15H,6-7H2,1-2H3,(H3,13,14)(H,16,17)
InChIKeyWFKMNEUWRVWMAL-UHFFFAOYSA-N
MW250.30 g/mol
LogP-0.19
Rot. Bonds6

About 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide

2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide (PubChem CID 143196886) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
PubChem CID143196886
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
SMILES[H]/N=C(\N)c1ccc(CNC)c(OCC(=O)NC)c1
InChIInChI=1S/C12H18N4O2/c1-15-6-9-4-3-8(12(13)14)5-10(9)18-7-11(17)16-2/h3-5,15H,6-7H2,1-2H3,(H3,13,14)(H,16,17)
InChIKeyWFKMNEUWRVWMAL-UHFFFAOYSA-N
XLogP-0.19
TPSA100.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 5-0.19
H-Bond Donors ≤ 54
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

N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-4-fluoro-5-methylbenzamide
CID 143196880
(2S)-N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(2,6-difluoro-4-methoxyphenyl)-2-methoxyacetamide
CID 69290122
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-chloro-3-[(4-fluorophenoxy)methyl]-4-methylcyclohexa-1,5-diene-1-carboxamide
CID 163998913
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
CID 69346698
2-[[2-[5-carbamimidoyl-2-[[[3-chloro-5-(2-methoxyethoxy)benzoyl]amino]methyl]phenoxy]acetyl]amino]acetic acid
CID 58653987
2-[4-methoxy-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 43276291
N-[(4-carbamimidoyl-2-methoxyphenyl)methyl]-2-(cyclopropylamino)acetamide
CID 67676557
2-[2-carbamimidoyl-5-[(5-phenyl-1H-imidazol-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 155532278
2-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-5-methylpyridine-3-carboxamide
CID 69343124
N-[[4-carbamimidoyl-2-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]phenyl]methyl]-3-chloro-5-methoxybenzamide
CID 58653977
[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid
CID 154365722

Frequently Asked Questions

What is the IUPAC name of 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide?
The IUPAC name of 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide (CID 143196886) is 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide.
What is the SMILES notation for 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide?
The canonical SMILES for 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide is [H]/N=C(\N)c1ccc(CNC)c(OCC(=O)NC)c1.
What is the InChIKey of 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide?
The InChIKey is WFKMNEUWRVWMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-15-6-9-4-3-8(12(13)14)5-10(9)18-7-11(17)16-2/h3-5,15H,6-7H2,1-2H3,(H3,13,14)(H,16,17).
What are the key properties of 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide?
2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide has a molecular weight of 250.30 g/mol, XLogP of -0.19, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide is sourced from PubChem (CID 143196886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).