ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate

C21H32N2O4 — CID 156761076

IUPACethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCC2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H32N2O4/c1-5-26-19(24)16-7-6-8-18(13-16)22-14-15-9-11-17(12-10-15)23-20(25)27-21(2,3)4/h6-8,13,15,17,22H,5,9-12,14H2,1-4H3,(H,23,25)
InChIKeyNJGMBJBXWCAVLH-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.36
Rot. Bonds6

About ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate

ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate (PubChem CID 156761076) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate
PubChem CID156761076
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nameethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate
SMILESCCOC(=O)c1cccc(NCC2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H32N2O4/c1-5-26-19(24)16-7-6-8-18(13-16)22-14-15-9-11-17(12-10-15)23-20(25)27-21(2,3)4/h6-8,13,15,17,22H,5,9-12,14H2,1-4H3,(H,23,25)
InChIKeyNJGMBJBXWCAVLH-UHFFFAOYSA-N
XLogP4.36
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate?
The IUPAC name of ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate (CID 156761076) is ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate.
What is the SMILES notation for ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate?
The canonical SMILES for ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate is CCOC(=O)c1cccc(NCC2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate?
The InChIKey is NJGMBJBXWCAVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-26-19(24)16-7-6-8-18(13-16)22-14-15-9-11-17(12-10-15)23-20(25)27-21(2,3)4/h6-8,13,15,17,22H,5,9-12,14H2,1-4H3,(H,23,25).
What are the key properties of ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate?
ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate has a molecular weight of 376.50 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]benzoate is sourced from PubChem (CID 156761076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).