ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate

C24H32N2O4 — CID 171639947

IUPACethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1cccc(NCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H32N2O4/c1-5-29-22(27)21(18-11-7-6-8-12-18)19-13-9-14-20(17-19)25-15-10-16-26-23(28)30-24(2,3)4/h6-9,11-14,17,21,25H,5,10,15-16H2,1-4H3,(H,26,28)
InChIKeyMGOILGBAFZQYPN-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.71
Rot. Bonds9

About ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate

ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate (PubChem CID 171639947) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
PubChem CID171639947
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1cccc(NCCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H32N2O4/c1-5-29-22(27)21(18-11-7-6-8-12-18)19-13-9-14-20(17-19)25-15-10-16-26-23(28)30-24(2,3)4/h6-9,11-14,17,21,25H,5,10,15-16H2,1-4H3,(H,26,28)
InChIKeyMGOILGBAFZQYPN-UHFFFAOYSA-N
XLogP4.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.71
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

ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639648
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171640006
ethyl 2-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]-2-phenylacetate
CID 171639903
methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate
CID 176814239
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
tert-butyl N-[3-[3-(sulfamoylamino)anilino]propyl]carbamate
CID 103821849
tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride
CID 159376619
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
tert-butyl N-[(E)-N-anilino-C-ethoxycarbonimidoyl]carbamate
CID 137221569
ethyl 2-hydroxy-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]acetate
CID 117494131
tert-butyl N-[3-[3-(2-ethylbutylamino)phenyl]-3-hydroxypropyl]carbamate
CID 67296648
tert-butyl N-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate (CID 171639947) is ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)c1cccc(NCCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The InChIKey is MGOILGBAFZQYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-5-29-22(27)21(18-11-7-6-8-12-18)19-13-9-14-20(17-19)25-15-10-16-26-23(28)30-24(2,3)4/h6-9,11-14,17,21,25H,5,10,15-16H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate has a molecular weight of 412.53 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate is sourced from PubChem (CID 171639947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).