tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate

C16H25NO4 — CID 54777005

IUPACtert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
SMILESCCCOc1ccc(CNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C16H25NO4/c1-6-9-20-13-8-7-12(10-14(13)19-5)11-17-15(18)21-16(2,3)4/h7-8,10H,6,9,11H2,1-5H3,(H,17,18)
InChIKeyPBIPIGPJRIFASQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate

tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate (PubChem CID 54777005) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
PubChem CID54777005
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nametert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate
SMILESCCCOc1ccc(CNC(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C16H25NO4/c1-6-9-20-13-8-7-12(10-14(13)19-5)11-17-15(18)21-16(2,3)4/h7-8,10H,6,9,11H2,1-5H3,(H,17,18)
InChIKeyPBIPIGPJRIFASQ-UHFFFAOYSA-N
XLogP3.51
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl-trimethylazanium bromide
CID 10549988
tert-butyl N-[2-[[N-ethyl-N'-[(3-methoxy-4-propoxyphenyl)methyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885684
ethyl 2-[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]-2-methylpropanoate
CID 23563104
2-methoxy-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 77230394
1-N,4-N-bis[(3-methoxy-4-propoxyphenyl)methyl]cyclohexane-1,4-dicarboxamide
CID 54777189
N-[2-[(3-methoxy-4-propoxyphenyl)methylamino]ethyl]acetamide
CID 82364748
2-chloro-N-[(4-methoxy-3-propoxyphenyl)methyl]acetamide
CID 82110117
2-(4-tert-butylphenoxy)-N-[(3-methoxy-4-propoxyphenyl)methyl]acetamide
CID 54777035
methyl 4-[(3-methoxy-4-propoxyphenyl)methylcarbamoyl]benzoate
CID 46409549
N-[(3-methoxy-4-propoxyphenyl)methyl]-4-propoxybenzamide
CID 54777018
tert-butyl N-[(4-amino-3-octoxyphenyl)methyl]carbamate;ethane
CID 176920136

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate (CID 54777005) is tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate is CCCOc1ccc(CNC(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate?
The InChIKey is PBIPIGPJRIFASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-6-9-20-13-8-7-12(10-14(13)19-5)11-17-15(18)21-16(2,3)4/h7-8,10H,6,9,11H2,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate?
tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate has a molecular weight of 295.38 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-methoxy-4-propoxyphenyl)methyl]carbamate is sourced from PubChem (CID 54777005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).