methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate

C19H16N2O2 — CID 668465

IUPACmethyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C19H16N2O2/c1-23-19(22)14-10-8-13(9-11-14)18-20-15-6-2-4-12-5-3-7-16(21-18)17(12)15/h2-11,18,20-21H,1H3
InChIKeySJKNLGFGOFDDJI-UHFFFAOYSA-N
MW304.35 g/mol
LogP4.16
Rot. Bonds2

About methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate

methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate (PubChem CID 668465) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
PubChem CID668465
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Namemethyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
SMILESCOC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1
InChIInChI=1S/C19H16N2O2/c1-23-19(22)14-10-8-13(9-11-14)18-20-15-6-2-4-12-5-3-7-16(21-18)17(12)15/h2-11,18,20-21H,1H3
InChIKeySJKNLGFGOFDDJI-UHFFFAOYSA-N
XLogP4.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-(3-phenyl-ureido)-benzoic acid methyl ester
CID 10939698
3-[3-(3-Acetyl-phenyl)-ureido]-2-[4-(4-fluoro-benzyl)-piperidin-1-ylmethyl]-benzoic acid methyl ester
CID 11763035
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870
methyl 3-({[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)phenyl]carbonyl}amino)-4-methylbenzoate
CID 1321107
methyl 3-[6-(benzylamino)-6-oxohexyl]-2,4-dioxo-1H-quinazoline-7-carboxylate
CID 4091973
Methyl 2,4-dioxo-3-(6-oxo-6-(phenethylamino)hexyl)-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 16033629
Methyl 3-{6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-oxohexyl}-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-7-carboxylate
CID 16033655
methyl 4-[[2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethylcarbamoylamino]methyl]benzoate
CID 42962724
2-{[4-(3-Phenylureido)phenylamino]methyl}-benzoic acid methyl ester
CID 44224203
4-{[4-(3-Phenylureido)phenylamino]methyl}-benzoic acid methyl ester
CID 54580397
Ethyl 3-[(5-aminonaphthalen-1-yl)amino]benzoate
CID 155531213
Methyl 4-[(4-benzylpiperidin-1-yl)methyl]-3-[(3-cyanophenyl)carbamoylamino]benzoate
CID 11762610

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate?
The IUPAC name of methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate (CID 668465) is methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate?
The canonical SMILES for methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate is COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)cc1.
What is the InChIKey of methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate?
The InChIKey is SJKNLGFGOFDDJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-23-19(22)14-10-8-13(9-11-14)18-20-15-6-2-4-12-5-3-7-16(21-18)17(12)15/h2-11,18,20-21H,1H3.
What are the key properties of methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate?
methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate has a molecular weight of 304.35 g/mol, XLogP of 4.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate is sourced from PubChem (CID 668465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).