tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

C25H36N2O3 — CID 68547444

IUPACtert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C25H36N2O3/c1-17(18-11-13-19(14-12-18)20-9-8-10-21(26)15-20)27-22(16-29-24(2,3)4)23(28)30-25(5,6)7/h8-15,17,22,27H,16,26H2,1-7H3
InChIKeyOFEPBTNIYJBZQR-UHFFFAOYSA-N
MW412.57 g/mol
LogP5.11
Rot. Bonds7

About tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate

tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 68547444) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID68547444
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Nametert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCC(NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(-c2cccc(N)c2)cc1
InChIInChI=1S/C25H36N2O3/c1-17(18-11-13-19(14-12-18)20-9-8-10-21(26)15-20)27-22(16-29-24(2,3)4)23(28)30-25(5,6)7/h8-15,17,22,27H,16,26H2,1-7H3
InChIKeyOFEPBTNIYJBZQR-UHFFFAOYSA-N
XLogP5.11
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[1-[4-[3-[(4-chloro-2,5-dimethylphenyl)sulfonylamino]phenyl]phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 59174212
tert-butyl N-[(2S)-2-[[(1S)-1-(4-phenylphenyl)ethyl]amino]propyl]carbamate
CID 70806696
3-(4-propan-2-ylphenyl)aniline
CID 28911760
tert-butyl (2R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-propan-2-yloxyacetyl)amino]propanoate
CID 59096152
tert-butyl 2-[(3,5-dimethylphenyl)carbamoylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 3766020
tert-butyl 2-amino-2-[3-[4-(hydroxymethyl)phenyl]phenyl]acetate
CID 91229930
tert-butyl (2S)-3-[(2-methylpropan-2-yl)oxy]-2-(phenylmethoxycarbonylamino)propanoate
CID 10915135
tert-butyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 64689516
tert-butyl 2-[[(1S)-1-(4-bromophenyl)ethyl]amino]propanoate
CID 81358939
tert-butyl 2-[1-(4-chlorophenyl)ethylamino]propanoate
CID 64686510
tert-butyl 2-methyl-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 12923316
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
CID 106591886

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 68547444) is tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is CC(NC(COC(C)(C)C)C(=O)OC(C)(C)C)c1ccc(-c2cccc(N)c2)cc1.
What is the InChIKey of tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is OFEPBTNIYJBZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-17(18-11-13-19(14-12-18)20-9-8-10-21(26)15-20)27-22(16-29-24(2,3)4)23(28)30-25(5,6)7/h8-15,17,22,27H,16,26H2,1-7H3.
What are the key properties of tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate?
tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 412.57 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-(3-aminophenyl)phenyl]ethylamino]-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 68547444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).