[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate

C37H47ClN2O4 — CID 57412577

IUPAC[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate
SMILESCCCCCCC[C@H](OC(C)=O)c1cccc(CN2CCC(COc3cccc(/C(=N/OC)c4ccc(Cl)cc4)c3)CC2)c1
InChIInChI=1S/C37H47ClN2O4/c1-4-5-6-7-8-15-36(44-28(2)41)32-12-9-11-30(24-32)26-40-22-20-29(21-23-40)27-43-35-14-10-13-33(25-35)37(39-42-3)31-16-18-34(38)19-17-31/h9-14,16-19,24-25,29,36H,4-8,15,20-23,26-27H2,1-3H3/b39-37+/t36-/m0/s1
InChIKeyUPZXSBXYPKRLNO-FMQQBUJJSA-N
MW619.25 g/mol
LogP8.99
Rot. Bonds16

About [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate

[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate (PubChem CID 57412577) has the molecular formula C37H47ClN2O4 and a molecular weight of 619.25 g/mol. Its IUPAC name is [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate
PubChem CID57412577
Molecular FormulaC37H47ClN2O4
Molecular Weight619.25 g/mol
Exact Mass618.32
IUPAC Name[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate
SMILESCCCCCCC[C@H](OC(C)=O)c1cccc(CN2CCC(COc3cccc(/C(=N/OC)c4ccc(Cl)cc4)c3)CC2)c1
InChIInChI=1S/C37H47ClN2O4/c1-4-5-6-7-8-15-36(44-28(2)41)32-12-9-11-30(24-32)26-40-22-20-29(21-23-40)27-43-35-14-10-13-33(25-35)37(39-42-3)31-16-18-34(38)19-17-31/h9-14,16-19,24-25,29,36H,4-8,15,20-23,26-27H2,1-3H3/b39-37+/t36-/m0/s1
InChIKeyUPZXSBXYPKRLNO-FMQQBUJJSA-N
XLogP8.99
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.25
LogP ≤ 58.99
H-Bond Donors ≤ 50
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

(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
[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
CID 57413201
(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol
CID 57413552
[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
CID 57413372
(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
N-(1-benzylpiperidin-4-yl)-3-butoxybenzamide
CID 17176524
4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603390
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-pentyl-3-[(3-propan-2-ylphenoxy)methyl]piperidine;hydrochloride
CID 67869623
1-[(3-heptoxyphenyl)methyl]piperidine-3-carbohydrazide
CID 54848441
[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]methanol
CID 54794443

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate?
The IUPAC name of [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate (CID 57412577) is [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate.
What is the SMILES notation for [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate?
The canonical SMILES for [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate is CCCCCCC[C@H](OC(C)=O)c1cccc(CN2CCC(COc3cccc(/C(=N/OC)c4ccc(Cl)cc4)c3)CC2)c1.
What is the InChIKey of [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate?
The InChIKey is UPZXSBXYPKRLNO-FMQQBUJJSA-N. The full InChI is InChI=1S/C37H47ClN2O4/c1-4-5-6-7-8-15-36(44-28(2)41)32-12-9-11-30(24-32)26-40-22-20-29(21-23-40)27-43-35-14-10-13-33(25-35)37(39-42-3)31-16-18-34(38)19-17-31/h9-14,16-19,24-25,29,36H,4-8,15,20-23,26-27H2,1-3H3/b39-37+/t36-/m0/s1.
What are the key properties of [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate?
[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate has a molecular weight of 619.25 g/mol, XLogP of 8.99, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate is sourced from PubChem (CID 57412577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).