tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C18H28N2O5 — CID 22981263

IUPACtert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1c(N)cccc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-17(2,3)24-15(21)20(16(22)25-18(4,5)6)11-12-9-8-10-13(19)14(12)23-7/h8-10H,11,19H2,1-7H3
InChIKeyZIAGHGKBUWHVDW-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 22981263) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID22981263
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nametert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1c(N)cccc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O5/c1-17(2,3)24-15(21)20(16(22)25-18(4,5)6)11-12-9-8-10-13(19)14(12)23-7/h8-10H,11,19H2,1-7H3
InChIKeyZIAGHGKBUWHVDW-UHFFFAOYSA-N
XLogP3.95
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[3-[[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]amino]-2-methoxyphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981272
2-(3-amino-2-methoxyphenyl)-N,N-dimethylacetamide;hydrochloride
CID 166541260
tert-butyl N-[(3-amino-2-hydroxyphenyl)methyl]-N-methylcarbamate
CID 169243691
tert-butyl N-[[3-[[amino(ethylsulfanyl)methylidene]amino]-2-chlorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 139702571
tert-butyl N-methoxycarbonyl-N-[(2-nitrophenyl)methyl]carbamate
CID 140985884
tert-butyl N-(naphthalen-1-ylmethyl)-N-propan-2-ylcarbamate
CID 102492141
2-methoxy-3-prop-2-ynylaniline
CID 167114087
tert-butyl N-[3-[(3-amino-2-methoxybenzoyl)amino]propyl]carbamate
CID 104932608
tert-butyl 2-amino-6-(hydroxymethyl)benzoate
CID 133061882
methyl 2-amino-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzoate
CID 66107125
tert-butyl N-[(3-bromo-4-pyridinyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 118318074
tert-butyl N-[[5-(carbamothioylamino)-2-fluorophenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 22981230

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 22981263) is tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1c(N)cccc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is ZIAGHGKBUWHVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-17(2,3)24-15(21)20(16(22)25-18(4,5)6)11-12-9-8-10-13(19)14(12)23-7/h8-10H,11,19H2,1-7H3.
What are the key properties of tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 352.43 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-amino-2-methoxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 22981263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).