methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate

C20H29BrN2O4 — CID 129108783

IUPACmethyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)cc(N(C)C2CCC(NC(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C20H29BrN2O4/c1-12(2)27-20(25)22-15-6-8-16(9-7-15)23(4)18-11-14(21)10-17(13(18)3)19(24)26-5/h10-12,15-16H,6-9H2,1-5H3,(H,22,25)
InChIKeyLWWCPBGCCJCNBQ-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.43
Rot. Bonds5

About methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate

methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate (PubChem CID 129108783) has the molecular formula C20H29BrN2O4 and a molecular weight of 441.37 g/mol. Its IUPAC name is methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate
PubChem CID129108783
Molecular FormulaC20H29BrN2O4
Molecular Weight441.37 g/mol
Exact Mass440.13
IUPAC Namemethyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate
SMILESCOC(=O)c1cc(Br)cc(N(C)C2CCC(NC(=O)OC(C)C)CC2)c1C
InChIInChI=1S/C20H29BrN2O4/c1-12(2)27-20(25)22-15-6-8-16(9-7-15)23(4)18-11-14(21)10-17(13(18)3)19(24)26-5/h10-12,15-16H,6-9H2,1-5H3,(H,22,25)
InChIKeyLWWCPBGCCJCNBQ-UHFFFAOYSA-N
XLogP4.43
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate?
The IUPAC name of methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate (CID 129108783) is methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate.
What is the SMILES notation for methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate?
The canonical SMILES for methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate is COC(=O)c1cc(Br)cc(N(C)C2CCC(NC(=O)OC(C)C)CC2)c1C.
What is the InChIKey of methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate?
The InChIKey is LWWCPBGCCJCNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN2O4/c1-12(2)27-20(25)22-15-6-8-16(9-7-15)23(4)18-11-14(21)10-17(13(18)3)19(24)26-5/h10-12,15-16H,6-9H2,1-5H3,(H,22,25).
What are the key properties of methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate?
methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate has a molecular weight of 441.37 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-methyl-3-[methyl-[4-(propan-2-yloxycarbonylamino)cyclohexyl]amino]benzoate is sourced from PubChem (CID 129108783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).