[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate

C29H40ClN3O4 — CID 57413201

IUPAC[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
SMILESCCCCCC[C@@H](CN1CCC(COc2cccc(/C(=N/OC)c3ccc(Cl)cc3)c2)CC1)OC(N)=O
InChIInChI=1S/C29H40ClN3O4/c1-3-4-5-6-9-27(37-29(31)34)20-33-17-15-22(16-18-33)21-36-26-10-7-8-24(19-26)28(32-35-2)23-11-13-25(30)14-12-23/h7-8,10-14,19,22,27H,3-6,9,15-18,20-21H2,1-2H3,(H2,31,34)/b32-28+/t27-/m0/s1
InChIKeyJGBMDLZJOFPUBI-XOHYTFRVSA-N
MW530.11 g/mol
LogP6.26
Rot. Bonds14

About [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate

[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate (PubChem CID 57413201) has the molecular formula C29H40ClN3O4 and a molecular weight of 530.11 g/mol. Its IUPAC name is [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
PubChem CID57413201
Molecular FormulaC29H40ClN3O4
Molecular Weight530.11 g/mol
Exact Mass529.27
IUPAC Name[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
SMILESCCCCCC[C@@H](CN1CCC(COc2cccc(/C(=N/OC)c3ccc(Cl)cc3)c2)CC1)OC(N)=O
InChIInChI=1S/C29H40ClN3O4/c1-3-4-5-6-9-27(37-29(31)34)20-33-17-15-22(16-18-33)21-36-26-10-7-8-24(19-26)28(32-35-2)23-11-13-25(30)14-12-23/h7-8,10-14,19,22,27H,3-6,9,15-18,20-21H2,1-2H3,(H2,31,34)/b32-28+/t27-/m0/s1
InChIKeyJGBMDLZJOFPUBI-XOHYTFRVSA-N
XLogP6.26
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.11
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
CID 57413372
(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol
CID 57413552
[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate
CID 57412577
(4-chlorophenyl)-[3-[[1-[(2S)-2-phenylmethoxyoctyl]piperidin-4-yl]methoxy]phenyl]methanone
CID 57412489
(4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone
CID 57412924
(1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol
CID 70684020
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
3-(1-chlorononoxy)benzamide
CID 142780702
1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
CID 67869623
(3S)-3-[[3-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 67537426
3-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]benzoic acid
CID 63971546
1-pentyl-3-[(3-phenylphenoxy)methyl]piperidine
CID 54453009

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate?
The IUPAC name of [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate (CID 57413201) is [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate.
What is the SMILES notation for [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate?
The canonical SMILES for [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate is CCCCCC[C@@H](CN1CCC(COc2cccc(/C(=N/OC)c3ccc(Cl)cc3)c2)CC1)OC(N)=O.
What is the InChIKey of [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate?
The InChIKey is JGBMDLZJOFPUBI-XOHYTFRVSA-N. The full InChI is InChI=1S/C29H40ClN3O4/c1-3-4-5-6-9-27(37-29(31)34)20-33-17-15-22(16-18-33)21-36-26-10-7-8-24(19-26)28(32-35-2)23-11-13-25(30)14-12-23/h7-8,10-14,19,22,27H,3-6,9,15-18,20-21H2,1-2H3,(H2,31,34)/b32-28+/t27-/m0/s1.
What are the key properties of [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate?
[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate has a molecular weight of 530.11 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate is sourced from PubChem (CID 57413201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).