tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate

C25H34N2O4 — CID 66813812

IUPACtert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34N2O4/c1-24(2,3)30-22(28)21-10-8-7-9-20(21)19-13-11-18(12-14-19)17-26-15-16-27-23(29)31-25(4,5)6/h7-14,26H,15-17H2,1-6H3,(H,27,29)
InChIKeyKBHNGFYXPRZUJY-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.92
Rot. Bonds7

About tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate (PubChem CID 66813812) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
PubChem CID66813812
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nametert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate
SMILESCC(C)(C)OC(=O)NCCNCc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H34N2O4/c1-24(2,3)30-22(28)21-10-8-7-9-20(21)19-13-11-18(12-14-19)17-26-15-16-27-23(29)31-25(4,5)6/h7-14,26H,15-17H2,1-6H3,(H,27,29)
InChIKeyKBHNGFYXPRZUJY-UHFFFAOYSA-N
XLogP4.92
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl 2-[4-[[3-(3-methoxycarbonylphenyl)propylamino]methyl]phenyl]benzoate;ethane
CID 144925537
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
benzyl 2-[4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethoxy]phenyl]benzoate
CID 135371210
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[[4-(2-cyanophenyl)phenyl]methyl]carbamate
CID 11529658
tert-butyl N-[2-[(2-ethylphenyl)methylamino]ethyl]carbamate
CID 115644655
tert-butyl 2-(4-pentan-3-ylphenyl)benzoate
CID 57014037
tert-butyl N-[2-[(4-prop-2-enoxyphenyl)methylamino]ethyl]carbamate
CID 103740145
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
methyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]benzoate
CID 67163687
methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methylamino]-2-propyldiaziridine-1-carboxylate
CID 57246599

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate (CID 66813812) is tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate is CC(C)(C)OC(=O)NCCNCc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate?
The InChIKey is KBHNGFYXPRZUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-24(2,3)30-22(28)21-10-8-7-9-20(21)19-13-11-18(12-14-19)17-26-15-16-27-23(29)31-25(4,5)6/h7-14,26H,15-17H2,1-6H3,(H,27,29).
What are the key properties of tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate has a molecular weight of 426.56 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 66813812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).