methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate

C12H15N3O2 — CID 12769659

IUPACmethyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC2=NCCN2)c(C)c1
InChIInChI=1S/C12H15N3O2/c1-8-7-9(11(16)17-2)3-4-10(8)15-12-13-5-6-14-12/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15)
InChIKeyTYBHTJOLRJVTSW-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.15
Rot. Bonds2

About methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate

methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate (PubChem CID 12769659) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate
PubChem CID12769659
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Namemethyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate
SMILESCOC(=O)c1ccc(NC2=NCCN2)c(C)c1
InChIInChI=1S/C12H15N3O2/c1-8-7-9(11(16)17-2)3-4-10(8)15-12-13-5-6-14-12/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15)
InChIKeyTYBHTJOLRJVTSW-UHFFFAOYSA-N
XLogP1.15
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-(4,5-dihydro-1H-imidazol-2-ylamino)-6-oxo-1H-pyridine-3-carboxylate
CID 20619353
methyl 3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)amino]benzoate
CID 138487801
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
4-(4,5-dihydro-1H-imidazol-2-ylamino)benzamide
CID 22245999
N-(5-bromo-4-fluoro-2-methylphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 107591814
methyl 3-methyl-4-(piperidine-2-carbonylamino)benzoate
CID 43712698
methyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]-3-methylbenzoate
CID 66174126
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
N-(2-fluoro-5-methoxyphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 114400318
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
N-(2,4,6-trimethylphenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 10354248

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate?
The IUPAC name of methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate (CID 12769659) is methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate.
What is the SMILES notation for methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate?
The canonical SMILES for methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate is COC(=O)c1ccc(NC2=NCCN2)c(C)c1.
What is the InChIKey of methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate?
The InChIKey is TYBHTJOLRJVTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-8-7-9(11(16)17-2)3-4-10(8)15-12-13-5-6-14-12/h3-4,7H,5-6H2,1-2H3,(H2,13,14,15).
What are the key properties of methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate?
methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate has a molecular weight of 233.27 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-dihydro-1H-imidazol-2-ylamino)-3-methylbenzoate is sourced from PubChem (CID 12769659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).