tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate

C26H35NO3 — CID 162751704

IUPACtert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCNCc2cc(C3CC3)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C26H35NO3/c1-25(2,3)22-14-18(13-21(15-22)19-7-8-19)16-27-17-29-23-11-9-20(10-12-23)24(28)30-26(4,5)6/h9-15,19,27H,7-8,16-17H2,1-6H3
InChIKeyGKTSFELHRDKURQ-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.94
Rot. Bonds7

About tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate

tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate (PubChem CID 162751704) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate
PubChem CID162751704
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC Nametert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(OCNCc2cc(C3CC3)cc(C(C)(C)C)c2)cc1
InChIInChI=1S/C26H35NO3/c1-25(2,3)22-14-18(13-21(15-22)19-7-8-19)16-27-17-29-23-11-9-20(10-12-23)24(28)30-26(4,5)6/h9-15,19,27H,7-8,16-17H2,1-6H3
InChIKeyGKTSFELHRDKURQ-UHFFFAOYSA-N
XLogP5.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(3,5-dicyclopropylphenyl)methylamino]-3-propan-2-yloxybenzoate
CID 162751850
tert-butyl 4-[(3-cyclopropyl-5-pyrrolidin-1-ylphenyl)methylamino]-3-ethoxybenzoate
CID 162751846
tert-butyl 4-[(3-methyloxiran-2-yl)methoxy]benzoate
CID 22345537
tert-butyl 4-[4-[[[4-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]benzoate
CID 67188113
tert-butyl 4-[4-[2-[2-[4-(4-tert-butylphenoxy)butoxy]ethyldisulfanyl]ethoxy]butoxy]benzoate
CID 167351543
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[4-[[(2S)-2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]cyclohexyl]benzoate
CID 68583502
tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate
CID 119139118
tert-butyl 4-(4-cyclopropylphenoxy)butanoate
CID 163225140
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate
CID 134581727
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate?
The IUPAC name of tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate (CID 162751704) is tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate.
What is the SMILES notation for tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate?
The canonical SMILES for tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate is CC(C)(C)OC(=O)c1ccc(OCNCc2cc(C3CC3)cc(C(C)(C)C)c2)cc1.
What is the InChIKey of tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate?
The InChIKey is GKTSFELHRDKURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-25(2,3)22-14-18(13-21(15-22)19-7-8-19)16-27-17-29-23-11-9-20(10-12-23)24(28)30-26(4,5)6/h9-15,19,27H,7-8,16-17H2,1-6H3.
What are the key properties of tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate?
tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate has a molecular weight of 409.57 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-tert-butyl-5-cyclopropylphenyl)methylamino]methoxy]benzoate is sourced from PubChem (CID 162751704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).