methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate

C19H26BrNO4 — CID 178071406

IUPACmethyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
SMILESCOC(=O)c1ccc(Br)cc1NC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrNO4/c1-19(2,3)25-17(22)12-5-8-14(9-6-12)21-16-11-13(20)7-10-15(16)18(23)24-4/h7,10-12,14,21H,5-6,8-9H2,1-4H3
InChIKeyPAKJNLNHLPOJGG-UHFFFAOYSA-N
MW412.32 g/mol
LogP4.55
Rot. Bonds4

About methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate

methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate (PubChem CID 178071406) has the molecular formula C19H26BrNO4 and a molecular weight of 412.32 g/mol. Its IUPAC name is methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
PubChem CID178071406
Molecular FormulaC19H26BrNO4
Molecular Weight412.32 g/mol
Exact Mass411.10
IUPAC Namemethyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate
SMILESCOC(=O)c1ccc(Br)cc1NC1CCC(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H26BrNO4/c1-19(2,3)25-17(22)12-5-8-14(9-6-12)21-16-11-13(20)7-10-15(16)18(23)24-4/h7,10-12,14,21H,5-6,8-9H2,1-4H3
InChIKeyPAKJNLNHLPOJGG-UHFFFAOYSA-N
XLogP4.55
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The IUPAC name of methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate (CID 178071406) is methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The canonical SMILES for methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate is COC(=O)c1ccc(Br)cc1NC1CCC(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
The InChIKey is PAKJNLNHLPOJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO4/c1-19(2,3)25-17(22)12-5-8-14(9-6-12)21-16-11-13(20)7-10-15(16)18(23)24-4/h7,10-12,14,21H,5-6,8-9H2,1-4H3.
What are the key properties of methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate?
methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate has a molecular weight of 412.32 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexyl]amino]benzoate is sourced from PubChem (CID 178071406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).