tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate

C20H31ClN2O5 — CID 66704562

IUPACtert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(CCN(C)C(=O)OC(C)(C)C)c1cc(Cl)ccc1C
InChIInChI=1S/C20H31ClN2O5/c1-14-7-8-15(21)13-16(14)17(27-12-10-22-18(24)26-6)9-11-23(5)19(25)28-20(2,3)4/h7-8,13,17H,9-12H2,1-6H3,(H,22,24)
InChIKeyKPOFKZOBRXDIBF-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.32
Rot. Bonds8

About tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate

tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate (PubChem CID 66704562) has the molecular formula C20H31ClN2O5 and a molecular weight of 414.93 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate
PubChem CID66704562
Molecular FormulaC20H31ClN2O5
Molecular Weight414.93 g/mol
Exact Mass414.19
IUPAC Nametert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate
SMILESCOC(=O)NCCOC(CCN(C)C(=O)OC(C)(C)C)c1cc(Cl)ccc1C
InChIInChI=1S/C20H31ClN2O5/c1-14-7-8-15(21)13-16(14)17(27-12-10-22-18(24)26-6)9-11-23(5)19(25)28-20(2,3)4/h7-8,13,17H,9-12H2,1-6H3,(H,22,24)
InChIKeyKPOFKZOBRXDIBF-UHFFFAOYSA-N
XLogP4.32
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate (CID 66704562) is tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate is COC(=O)NCCOC(CCN(C)C(=O)OC(C)(C)C)c1cc(Cl)ccc1C.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate?
The InChIKey is KPOFKZOBRXDIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O5/c1-14-7-8-15(21)13-16(14)17(27-12-10-22-18(24)26-6)9-11-23(5)19(25)28-20(2,3)4/h7-8,13,17H,9-12H2,1-6H3,(H,22,24).
What are the key properties of tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate?
tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate has a molecular weight of 414.93 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-2-methylphenyl)-3-[2-(methoxycarbonylamino)ethoxy]propyl]-N-methylcarbamate is sourced from PubChem (CID 66704562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).