tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate

C21H34N2O6 — CID 129232106

IUPACtert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate
SMILESCCCCON(CCOCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O6/c1-5-6-14-28-23(20(25)29-21(2,3)4)13-16-26-15-12-22-19(24)27-17-18-10-8-7-9-11-18/h7-11H,5-6,12-17H2,1-4H3,(H,22,24)
InChIKeyNVLVLPCNOHDOTA-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.90
Rot. Bonds12

About tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate

tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate (PubChem CID 129232106) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate
PubChem CID129232106
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Nametert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate
SMILESCCCCON(CCOCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H34N2O6/c1-5-6-14-28-23(20(25)29-21(2,3)4)13-16-26-15-12-22-19(24)27-17-18-10-8-7-9-11-18/h7-11H,5-6,12-17H2,1-4H3,(H,22,24)
InChIKeyNVLVLPCNOHDOTA-UHFFFAOYSA-N
XLogP3.90
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-methyl-N-[3-(phenylmethoxycarbonylamino)propoxy]carbamate
CID 46915573
benzyl N-[2-[2-[2-[bis[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 10941903
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
benzyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-[2-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 90156380
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
benzyl N-[2-[2-[benzyl-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]amino]ethoxy]ethyl]carbamate;benzyl N-[2-(2-bromoethoxy)ethyl]carbamate;tert-butyl N-[2-[2-[benzyl(2-butoxyethyl)amino]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-[2-[2-butoxyethyl-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethyl]-N-methylcarbamate;tert-butyl N-[2-(5-butoxypentoxy)ethyl]-N-methylcarbamate;phenylmethanamine;1-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propane
CID 158067319
benzyl 3-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132103
benzyl N-[3-[bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]propyl]carbamate
CID 171775368
benzyl N-[2-[2-(2-aminooxyethoxy)ethoxy]ethyl]carbamate
CID 178184257
benzyl N-[2-[2-[2-[2-[2-[2-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563874
tert-butyl 3-[2-[2-[3-(phenylmethoxycarbonylamino)propanoylamino]ethoxy]ethoxy]propanoate
CID 169158651

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate (CID 129232106) is tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate is CCCCON(CCOCCNC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate?
The InChIKey is NVLVLPCNOHDOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-5-6-14-28-23(20(25)29-21(2,3)4)13-16-26-15-12-22-19(24)27-17-18-10-8-7-9-11-18/h7-11H,5-6,12-17H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate?
tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 3.90, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butoxy-N-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethyl]carbamate is sourced from PubChem (CID 129232106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).