methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate

C16H24N2O5 — CID 67283586

IUPACmethyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
SMILESCOC(=O)c1ccc(N)cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(20)18-8-5-9-22-13-10-11(17)6-7-12(13)14(19)21-4/h6-7,10H,5,8-9,17H2,1-4H3,(H,18,20)
InChIKeyBAFPHOBQTOSKRX-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.35
Rot. Bonds6

About methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate

methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate (PubChem CID 67283586) has the molecular formula C16H24N2O5 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
PubChem CID67283586
Molecular FormulaC16H24N2O5
Molecular Weight324.38 g/mol
Exact Mass324.17
IUPAC Namemethyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
SMILESCOC(=O)c1ccc(N)cc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H24N2O5/c1-16(2,3)23-15(20)18-8-5-9-22-13-10-11(17)6-7-12(13)14(19)21-4/h6-7,10H,5,8-9,17H2,1-4H3,(H,18,20)
InChIKeyBAFPHOBQTOSKRX-UHFFFAOYSA-N
XLogP2.35
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-4-methoxy-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 164580250
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
methyl 2-hydroxy-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate
CID 3316729
4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
tert-butyl N-[3-(4-amino-3-methoxyphenoxy)propyl]carbamate
CID 164576734
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
CID 122438342
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
tert-butyl N-[2-[(5-amino-2-methoxybenzoyl)amino]ethyl]carbamate
CID 104932681
tert-butyl N-[3-(4-aminophenoxy)propyl]carbamate;tert-butyl N-[3-(4-thionitrosophenoxy)propyl]carbamate
CID 160781201
methyl 5-amino-2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832798

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The IUPAC name of methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate (CID 67283586) is methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate.
What is the SMILES notation for methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The canonical SMILES for methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate is COC(=O)c1ccc(N)cc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
The InChIKey is BAFPHOBQTOSKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O5/c1-16(2,3)23-15(20)18-8-5-9-22-13-10-11(17)6-7-12(13)14(19)21-4/h6-7,10H,5,8-9,17H2,1-4H3,(H,18,20).
What are the key properties of methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate?
methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate has a molecular weight of 324.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoate is sourced from PubChem (CID 67283586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).