N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide

C30H35N3O3 — CID 26328924

IUPACN-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide
SMILESO=C(Cc1ccc(N2CCC(NCC[C@H]3COc4ccccc4O3)CC2)cc1)NCc1ccccc1
InChIInChI=1S/C30H35N3O3/c34-30(32-21-24-6-2-1-3-7-24)20-23-10-12-26(13-11-23)33-18-15-25(16-19-33)31-17-14-27-22-35-28-8-4-5-9-29(28)36-27/h1-13,25,27,31H,14-22H2,(H,32,34)/t27-/m0/s1
InChIKeyAZNRFEFIDSOGLM-MHZLTWQESA-N
MW485.63 g/mol
LogP4.33
Rot. Bonds9

About N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide

N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide (PubChem CID 26328924) has the molecular formula C30H35N3O3 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide
PubChem CID26328924
Molecular FormulaC30H35N3O3
Molecular Weight485.63 g/mol
Exact Mass485.27
IUPAC NameN-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide
SMILESO=C(Cc1ccc(N2CCC(NCC[C@H]3COc4ccccc4O3)CC2)cc1)NCc1ccccc1
InChIInChI=1S/C30H35N3O3/c34-30(32-21-24-6-2-1-3-7-24)20-23-10-12-26(13-11-23)33-18-15-25(16-19-33)31-17-14-27-22-35-28-8-4-5-9-29(28)36-27/h1-13,25,27,31H,14-22H2,(H,32,34)/t27-/m0/s1
InChIKeyAZNRFEFIDSOGLM-MHZLTWQESA-N
XLogP4.33
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]-N-(pyridin-3-ylmethyl)benzamide
CID 42480056
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 94097285
methyl 2-[[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]-methylamino]acetate
CID 126464692
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-ethylphenyl)acetamide
CID 100583739
N-[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl]-2-phenylacetamide
CID 41088932
N-benzyl-2-[4-[4-[[3-(4-fluorophenyl)pyrazolidin-4-yl]methylamino]piperidin-1-yl]phenyl]acetamide
CID 74499135
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-1-(4-methylquinazolin-2-yl)piperidine-4-carboxamide
CID 28811940
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
2-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 17419339
2-(4-bromophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 8872759
ethyl 4-[1-[4-[2-(benzylamino)-2-oxoethyl]phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 26335358
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 99937966

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide (CID 26328924) is N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide is O=C(Cc1ccc(N2CCC(NCC[C@H]3COc4ccccc4O3)CC2)cc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide?
The InChIKey is AZNRFEFIDSOGLM-MHZLTWQESA-N. The full InChI is InChI=1S/C30H35N3O3/c34-30(32-21-24-6-2-1-3-7-24)20-23-10-12-26(13-11-23)33-18-15-25(16-19-33)31-17-14-27-22-35-28-8-4-5-9-29(28)36-27/h1-13,25,27,31H,14-22H2,(H,32,34)/t27-/m0/s1.
What are the key properties of N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide?
N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide has a molecular weight of 485.63 g/mol, XLogP of 4.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[4-[2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]ethylamino]piperidin-1-yl]phenyl]acetamide is sourced from PubChem (CID 26328924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).