ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate

C24H32N2O4 — CID 171639648

IUPACethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32N2O4/c1-5-29-22(27)21(18-10-7-6-8-11-18)19-12-14-20(15-13-19)25-16-9-17-26-23(28)30-24(2,3)4/h6-8,10-15,21,25H,5,9,16-17H2,1-4H3,(H,26,28)
InChIKeyYLTSHJPJRPWIQV-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.71
Rot. Bonds9

About ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate

ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate (PubChem CID 171639648) has the molecular formula C24H32N2O4 and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
PubChem CID171639648
Molecular FormulaC24H32N2O4
Molecular Weight412.53 g/mol
Exact Mass412.24
IUPAC Nameethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
SMILESCCOC(=O)C(c1ccccc1)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H32N2O4/c1-5-29-22(27)21(18-10-7-6-8-11-18)19-12-14-20(15-13-19)25-16-9-17-26-23(28)30-24(2,3)4/h6-8,10-15,21,25H,5,9,16-17H2,1-4H3,(H,26,28)
InChIKeyYLTSHJPJRPWIQV-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-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639947
ethyl 2-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]phenyl]-2-phenylacetate
CID 171639903
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171640006
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
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-[3-[[(3-anilinopropylamino)-(ethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886488
tert-butyl N-[2-[[2-(butylamino)-2-oxo-1-phenylethyl]-methylamino]-2-oxoethyl]carbamate
CID 18015085
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The IUPAC name of ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate (CID 171639648) is ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate.
What is the SMILES notation for ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The canonical SMILES for ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate is CCOC(=O)C(c1ccccc1)c1ccc(NCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The InChIKey is YLTSHJPJRPWIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-5-29-22(27)21(18-10-7-6-8-11-18)19-12-14-20(15-13-19)25-16-9-17-26-23(28)30-24(2,3)4/h6-8,10-15,21,25H,5,9,16-17H2,1-4H3,(H,26,28).
What are the key properties of ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
ethyl 2-[4-[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-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate is sourced from PubChem (CID 171639648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).