ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate

C26H33N3O5 — CID 138622010

IUPACethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)NC(C)(C(=O)N[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1)c1ccccc1
InChIInChI=1S/C26H33N3O5/c1-3-32-25(31)28-26(2,19-10-5-4-6-11-19)24(30)27-20-12-9-15-29(16-20)17-21-18-33-22-13-7-8-14-23(22)34-21/h4-8,10-11,13-14,20-21H,3,9,12,15-18H2,1-2H3,(H,27,30)(H,28,31)/t20-,21-,26?/m0/s1
InChIKeyVOXQJOLRPFYYBI-IPEYFGQDSA-N
MW467.57 g/mol
LogP3.07
Rot. Bonds7

About ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate

ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate (PubChem CID 138622010) has the molecular formula C26H33N3O5 and a molecular weight of 467.57 g/mol. Its IUPAC name is ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate
PubChem CID138622010
Molecular FormulaC26H33N3O5
Molecular Weight467.57 g/mol
Exact Mass467.24
IUPAC Nameethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate
SMILESCCOC(=O)NC(C)(C(=O)N[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1)c1ccccc1
InChIInChI=1S/C26H33N3O5/c1-3-32-25(31)28-26(2,19-10-5-4-6-11-19)24(30)27-20-12-9-15-29(16-20)17-21-18-33-22-13-7-8-14-23(22)34-21/h4-8,10-11,13-14,20-21H,3,9,12,15-18H2,1-2H3,(H,27,30)(H,28,31)/t20-,21-,26?/m0/s1
InChIKeyVOXQJOLRPFYYBI-IPEYFGQDSA-N
XLogP3.07
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]carbamoyl]cyclopropyl]carbamate
CID 138621801
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-(oxan-4-yl)urea
CID 138621978
tert-butyl N-[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamate
CID 138621934
4-bromo-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3-phenylbutanamide
CID 138621858
[3-[[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]amino]-2-hydroxypropyl]carbamic acid
CID 138621848
3-N-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyridine-2,3-diamine
CID 138621719
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylpiperidine
CID 25174673
(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,N-dimethylpiperidin-3-amine
CID 159117101
ethyl 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoropiperidine-3-carboxylate
CID 25176285
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one
CID 138621472
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidine
CID 6040

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate (CID 138622010) is ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate is CCOC(=O)NC(C)(C(=O)N[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1)c1ccccc1.
What is the InChIKey of ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate?
The InChIKey is VOXQJOLRPFYYBI-IPEYFGQDSA-N. The full InChI is InChI=1S/C26H33N3O5/c1-3-32-25(31)28-26(2,19-10-5-4-6-11-19)24(30)27-20-12-9-15-29(16-20)17-21-18-33-22-13-7-8-14-23(22)34-21/h4-8,10-11,13-14,20-21H,3,9,12,15-18H2,1-2H3,(H,27,30)(H,28,31)/t20-,21-,26?/m0/s1.
What are the key properties of ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate?
ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate has a molecular weight of 467.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]amino]-1-oxo-2-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 138622010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).