methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate

C21H26N2O4 — CID 86714445

IUPACmethyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCCCC2C)c(NC(=O)Cc2ccco2)c1
InChIInChI=1S/C21H26N2O4/c1-14-6-3-4-8-17(14)22-18-10-9-15(21(25)26-2)12-19(18)23-20(24)13-16-7-5-11-27-16/h5,7,9-12,14,17,22H,3-4,6,8,13H2,1-2H3,(H,23,24)
InChIKeyOMNQJSUKQLXQMW-UHFFFAOYSA-N
MW370.45 g/mol
LogP4.24
Rot. Bonds6

About methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate

methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate (PubChem CID 86714445) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate
PubChem CID86714445
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Namemethyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate
SMILESCOC(=O)c1ccc(NC2CCCCC2C)c(NC(=O)Cc2ccco2)c1
InChIInChI=1S/C21H26N2O4/c1-14-6-3-4-8-17(14)22-18-10-9-15(21(25)26-2)12-19(18)23-20(24)13-16-7-5-11-27-16/h5,7,9-12,14,17,22H,3-4,6,8,13H2,1-2H3,(H,23,24)
InChIKeyOMNQJSUKQLXQMW-UHFFFAOYSA-N
XLogP4.24
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate with MolForge

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Related Compounds

methyl 4-amino-3-[(2-methylcyclohexyl)amino]benzoate
CID 82784954
4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid
CID 141395937
methyl 3-amino-4-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 61305643
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
methyl 2-[(2-methylcyclopentyl)amino]benzoate
CID 65046829
2-(furan-2-ylmethylamino)-N-(2-methylcyclohexyl)acetamide
CID 54773430
methyl 4-chloro-3-[(2,3-dimethylcyclohexyl)amino]benzoate
CID 64761027
N-cyclopentyl-2-(furan-2-yl)acetamide
CID 110690587
2-(furan-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide
CID 110690707
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(furan-2-yl)acetamide
CID 110690762
methyl 2-[(2-methylcyclohexyl)amino]-5-nitrobenzoate
CID 91678179
methyl 4-(methylamino)-3-(propanoylamino)benzoate
CID 75176248

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate?
The IUPAC name of methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate (CID 86714445) is methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate.
What is the SMILES notation for methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate?
The canonical SMILES for methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate is COC(=O)c1ccc(NC2CCCCC2C)c(NC(=O)Cc2ccco2)c1.
What is the InChIKey of methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate?
The InChIKey is OMNQJSUKQLXQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-14-6-3-4-8-17(14)22-18-10-9-15(21(25)26-2)12-19(18)23-20(24)13-16-7-5-11-27-16/h5,7,9-12,14,17,22H,3-4,6,8,13H2,1-2H3,(H,23,24).
What are the key properties of methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate?
methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate has a molecular weight of 370.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(furan-2-yl)acetyl]amino]-4-[(2-methylcyclohexyl)amino]benzoate is sourced from PubChem (CID 86714445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).