tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen

C18H39N3O4 — CID 145159668

IUPACtert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen
SMILESCN(CCNCCN(C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C18H37N3O4.H2/c1-17(2,3)24-15(22)13-20(7)11-9-19-10-12-21(8)14-16(23)25-18(4,5)6;/h19H,9-14H2,1-8H3;1H
InChIKeyIPEFMFXMKVWMRK-UHFFFAOYSA-N
MW361.53 g/mol
LogP1.37
Rot. Bonds10

About tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen

tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen (PubChem CID 145159668) has the molecular formula C18H39N3O4 and a molecular weight of 361.53 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen
PubChem CID145159668
Molecular FormulaC18H39N3O4
Molecular Weight361.53 g/mol
Exact Mass361.29
IUPAC Nametert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen
SMILESCN(CCNCCN(C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.[H][H]
InChIInChI=1S/C18H37N3O4.H2/c1-17(2,3)24-15(22)13-20(7)11-9-19-10-12-21(8)14-16(23)25-18(4,5)6;/h19H,9-14H2,1-8H3;1H
InChIKeyIPEFMFXMKVWMRK-UHFFFAOYSA-N
XLogP1.37
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[methyl(propan-2-yl)amino]ethylamino]propanoate
CID 103249343
tert-butyl 2-[methyl(methylsulfonylmethyl)amino]acetate
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tert-butyl N-[2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]ethyl]carbamate
CID 166846114
tert-butyl 2-[2-[methyl(propan-2-yl)amino]ethylamino]acetate
CID 62641218
tert-butyl 2-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[methyl(prop-2-ynyl)amino]ethyl]amino]ethylamino]acetate
CID 145080952
tert-butyl 2-[amino(methyl)amino]acetate
CID 11805056
tert-butyl 2-[2-[3-hydroxypropyl(methyl)amino]acetyl]oxy-2-methylpropanoate
CID 176618115
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
tert-butyl 2-[2-[(2-ethoxy-2-oxoethyl)-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethylamino]acetate
CID 139519561
tert-butyl 2-[2-[cyclopropyl(methyl)amino]ethylamino]acetate
CID 62977597
tert-butyl 2-[carbamoyl(methyl)amino]acetate
CID 90191357
tert-butyl 2-[ethyl-[2-(methylamino)ethyl]amino]acetate
CID 123348622

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen?
The IUPAC name of tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen (CID 145159668) is tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen.
What is the SMILES notation for tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen?
The canonical SMILES for tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen is CN(CCNCCN(C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.[H][H].
What is the InChIKey of tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen?
The InChIKey is IPEFMFXMKVWMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O4.H2/c1-17(2,3)24-15(22)13-20(7)11-9-19-10-12-21(8)14-16(23)25-18(4,5)6;/h19H,9-14H2,1-8H3;1H.
What are the key properties of tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen?
tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen has a molecular weight of 361.53 g/mol, XLogP of 1.37, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[2-[2-[methyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethylamino]ethyl]amino]acetate;molecular hydrogen is sourced from PubChem (CID 145159668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).