tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate

C17H28N2O4 — CID 107242997

IUPACtert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
SMILESCOC(CNc1cccc(CN(C)C(=O)OC(C)(C)C)c1)OC
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(20)19(4)12-13-8-7-9-14(10-13)18-11-15(21-5)22-6/h7-10,15,18H,11-12H2,1-6H3
InChIKeyAIQOFLGMESASJC-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.08
Rot. Bonds7

About tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate

tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate (PubChem CID 107242997) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
PubChem CID107242997
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate
SMILESCOC(CNc1cccc(CN(C)C(=O)OC(C)(C)C)c1)OC
InChIInChI=1S/C17H28N2O4/c1-17(2,3)23-16(20)19(4)12-13-8-7-9-14(10-13)18-11-15(21-5)22-6/h7-10,15,18H,11-12H2,1-6H3
InChIKeyAIQOFLGMESASJC-UHFFFAOYSA-N
XLogP3.08
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-(ethylamino)phenyl]methyl]-N-methylcarbamate
CID 107243019
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
methyl 2-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]anilino]propanoate
CID 107243030
tert-butyl N-[[3-(1-methoxypropan-2-ylamino)phenyl]methyl]-N-methylcarbamate
CID 103936292
tert-butyl N-[[3-[(4-benzamidobenzoyl)amino]phenyl]methyl]-N-methylcarbamate
CID 55647395
tert-butyl N-methyl-N-[[3-[(2-methylcyclopentyl)amino]phenyl]methyl]carbamate
CID 107243034
tert-butyl N-[[3-[[3-(2,2-dimethylpropanoylamino)benzoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55647789
tert-butyl N-[[3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]phenyl]methyl]-N-methylcarbamate
CID 94161008
methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 20738477
tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 78866397
tert-butyl N-[[3-[(1,5-dimethylpyrrole-2-carbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 60510983
tert-butyl N-[[3-[2-[(4-bromobenzoyl)amino]propanoylamino]phenyl]methyl]-N-methylcarbamate
CID 42959152

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate (CID 107242997) is tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate is COC(CNc1cccc(CN(C)C(=O)OC(C)(C)C)c1)OC.
What is the InChIKey of tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate?
The InChIKey is AIQOFLGMESASJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-17(2,3)23-16(20)19(4)12-13-8-7-9-14(10-13)18-11-15(21-5)22-6/h7-10,15,18H,11-12H2,1-6H3.
What are the key properties of tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate?
tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate has a molecular weight of 324.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2,2-dimethoxyethylamino)phenyl]methyl]-N-methylcarbamate is sourced from PubChem (CID 107242997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).