2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide

C12H16N4O2 — CID 70335688

IUPAC2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(C)=O)cc1
InChIInChI=1S/C12H16N4O2/c1-8(17)15-7-11(18)16-6-9-2-4-10(5-3-9)12(13)14/h2-5H,6-7H2,1H3,(H3,13,14)(H,15,17)(H,16,18)
InChIKeyUHHVNZSVURNSRM-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.28
Rot. Bonds5

About 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide

2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide (PubChem CID 70335688) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
PubChem CID70335688
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)CNC(C)=O)cc1
InChIInChI=1S/C12H16N4O2/c1-8(17)15-7-11(18)16-6-9-2-4-10(5-3-9)12(13)14/h2-5H,6-7H2,1H3,(H3,13,14)(H,15,17)(H,16,18)
InChIKeyUHHVNZSVURNSRM-UHFFFAOYSA-N
XLogP-0.28
TPSA108.07 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 54
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-carbamimidoylphenyl)methyl]acetamide
CID 16744801
2-[(4-carbamimidoylphenyl)carbamoylamino]-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 22713567
(4S)-4-amino-5-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 73350148
2-acetamido-N-[(4-aminophenyl)methyl]acetamide;methoxymethane
CID 143901890
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071
2-[(2-acetamidoacetyl)amino]-N-(4-carbamimidoylphenyl)-3-(4-phenylphenyl)propanamide
CID 143157334
2-(benzylsulfonylamino)-N-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-hydroxypropanamide
CID 21145397
2-[(2-acetamidoacetyl)amino]-N-[2-[(4-carbamimidoyl-3-fluorophenyl)methylamino]-2-oxoethyl]-3-methylbutanamide
CID 123267961
2-acetamido-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 143901871
4-[[1-(4-methylphenyl)ethenylamino]methyl]benzenecarboximidamide
CID 170072925
4-[1-[(4-carbamimidoylphenyl)methylamino]-2-oxo-2-[[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]amino]ethyl]benzoic acid;hydrochloride
CID 70089953
N-[(4-carbamimidoylphenyl)methyl]piperidine-1-carboxamide
CID 79155826

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The IUPAC name of 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide (CID 70335688) is 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide.
What is the SMILES notation for 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The canonical SMILES for 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide is [H]/N=C(\N)c1ccc(CNC(=O)CNC(C)=O)cc1.
What is the InChIKey of 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide?
The InChIKey is UHHVNZSVURNSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(17)15-7-11(18)16-6-9-2-4-10(5-3-9)12(13)14/h2-5H,6-7H2,1H3,(H3,13,14)(H,15,17)(H,16,18).
What are the key properties of 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide?
2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide has a molecular weight of 248.29 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[(4-carbamimidoylphenyl)methyl]acetamide is sourced from PubChem (CID 70335688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).