2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide

C12H16ClN3O — CID 54505860

IUPAC2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide
SMILESCC/N=C(\N)NC(=O)Cc1c(C)cccc1Cl
InChIInChI=1S/C12H16ClN3O/c1-3-15-12(14)16-11(17)7-9-8(2)5-4-6-10(9)13/h4-6H,3,7H2,1-2H3,(H3,14,15,16,17)
InChIKeyYFQKDUOTBCVIKW-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.64
Rot. Bonds3

About 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide

2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide (PubChem CID 54505860) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide.

Molecular Properties

Compound Name2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide
PubChem CID54505860
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide
SMILESCC/N=C(\N)NC(=O)Cc1c(C)cccc1Cl
InChIInChI=1S/C12H16ClN3O/c1-3-15-12(14)16-11(17)7-9-8(2)5-4-6-10(9)13/h4-6H,3,7H2,1-2H3,(H3,14,15,16,17)
InChIKeyYFQKDUOTBCVIKW-UHFFFAOYSA-N
XLogP1.64
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(2-chloro-6-methylphenyl)-3-(N'-ethylcarbamimidoyl)urea
CID 13023376
2-(2-chloro-6-methylphenyl)-N-(diaminomethylidene)acetamide
CID 123209700
2-(2,6-dichlorophenyl)-N-[(E)-N'-methoxycarbamimidoyl]acetamide
CID 135493715
2-(2,6-dichlorophenyl)-N-(N'-phenylcarbamimidoyl)acetamide
CID 135405955
1-(2,6-dimethylphenyl)-2-ethylguanidine
CID 62378906
ethyl N-[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]carbamate
CID 135565040
N-[(2,6-dichlorophenyl)carbamothioyl]-2-(2-methylphenyl)acetamide
CID 54786198
diethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanedioate
CID 17435918
2-[[amino-(methylcarbamoylamino)methylidene]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 171343437
N-(1-amino-2-methylpropan-2-yl)-2-(2,6-dichlorophenyl)acetamide
CID 119524754
ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanoate
CID 19785916
N-[bis(15N)(azanyl)(113C)methylidene]-2-(2,6-dichlorophenyl)acetamide
CID 171391513

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide?
The IUPAC name of 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide (CID 54505860) is 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide.
What is the SMILES notation for 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide?
The canonical SMILES for 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide is CC/N=C(\N)NC(=O)Cc1c(C)cccc1Cl.
What is the InChIKey of 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide?
The InChIKey is YFQKDUOTBCVIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-3-15-12(14)16-11(17)7-9-8(2)5-4-6-10(9)13/h4-6H,3,7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide?
2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide has a molecular weight of 253.73 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methylphenyl)-N-(N'-ethylcarbamimidoyl)acetamide is sourced from PubChem (CID 54505860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).