3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate

C21H33N3O5 — CID 172562068

IUPAC3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate
SMILESCC(=O)OCCCOc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1N
InChIInChI=1S/C21H33N3O5/c1-15(25)27-12-5-13-28-19-7-6-17(14-18(19)22)24-10-8-16(9-11-24)23-20(26)29-21(2,3)4/h6-7,14,16H,5,8-13,22H2,1-4H3,(H,23,26)
InChIKeyAJPFEPWNGBDELL-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.09
Rot. Bonds7

About 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate

3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate (PubChem CID 172562068) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate.

Molecular Properties

Compound Name3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate
PubChem CID172562068
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate
SMILESCC(=O)OCCCOc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1N
InChIInChI=1S/C21H33N3O5/c1-15(25)27-12-5-13-28-19-7-6-17(14-18(19)22)24-10-8-16(9-11-24)23-20(26)29-21(2,3)4/h6-7,14,16H,5,8-13,22H2,1-4H3,(H,23,26)
InChIKeyAJPFEPWNGBDELL-UHFFFAOYSA-N
XLogP3.09
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-amino-2-ethyl-5-methoxyphenyl)piperidin-4-yl]carbamate
CID 171491758
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-[2-(trifluoromethyl)-4-pyridinyl]piperidin-4-yl]carbamate
CID 67342449
tert-butyl N-[1-[4-amino-3-[(4-propan-2-ylphenyl)sulfonylmethyl]phenyl]piperidin-4-yl]carbamate
CID 45378657
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[1-[4-(cyclononylsulfamoyl)phenyl]piperidin-4-yl]carbamate
CID 163841745
tert-butyl N-[(3R)-1-(2-methyl-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 165092295
ethyl 3-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenyl]prop-2-enoate
CID 86674531

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate?
The IUPAC name of 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate (CID 172562068) is 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate.
What is the SMILES notation for 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate?
The canonical SMILES for 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate is CC(=O)OCCCOc1ccc(N2CCC(NC(=O)OC(C)(C)C)CC2)cc1N.
What is the InChIKey of 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate?
The InChIKey is AJPFEPWNGBDELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-15(25)27-12-5-13-28-19-7-6-17(14-18(19)22)24-10-8-16(9-11-24)23-20(26)29-21(2,3)4/h6-7,14,16H,5,8-13,22H2,1-4H3,(H,23,26).
What are the key properties of 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate?
3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate has a molecular weight of 407.51 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]phenoxy]propyl acetate is sourced from PubChem (CID 172562068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).