(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol

C26H35ClN2O3 — CID 57413552

IUPAC(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol
SMILESCCCC[C@@H](O)CN1CCC(COc2cccc(/C(=N/OC)c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C26H35ClN2O3/c1-3-4-7-24(30)18-29-15-13-20(14-16-29)19-32-25-8-5-6-22(17-25)26(28-31-2)21-9-11-23(27)12-10-21/h5-6,8-12,17,20,24,30H,3-4,7,13-16,18-19H2,1-2H3/b28-26+/t24-/m1/s1
InChIKeyVHGHCZSBBSWQHI-KXYXFYQNSA-N
MW459.03 g/mol
LogP5.38
Rot. Bonds11

About (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol

(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol (PubChem CID 57413552) has the molecular formula C26H35ClN2O3 and a molecular weight of 459.03 g/mol. Its IUPAC name is (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol
PubChem CID57413552
Molecular FormulaC26H35ClN2O3
Molecular Weight459.03 g/mol
Exact Mass458.23
IUPAC Name(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol
SMILESCCCC[C@@H](O)CN1CCC(COc2cccc(/C(=N/OC)c3ccc(Cl)cc3)c2)CC1
InChIInChI=1S/C26H35ClN2O3/c1-3-4-7-24(30)18-29-15-13-20(14-16-29)19-32-25-8-5-6-22(17-25)26(28-31-2)21-9-11-23(27)12-10-21/h5-6,8-12,17,20,24,30H,3-4,7,13-16,18-19H2,1-2H3/b28-26+/t24-/m1/s1
InChIKeyVHGHCZSBBSWQHI-KXYXFYQNSA-N
XLogP5.38
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.03
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol with MolForge

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Related Compounds

(4-chlorophenyl)-[3-[[1-[(2S)-2-hydroxyhexyl]piperidin-4-yl]methoxy]phenyl]methanone
CID 57412924
[(2S)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
CID 57413201
[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate
CID 57412577
(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
[(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
1-[3-(cyclopropylmethoxy)phenyl]butan-1-one
CID 155393071
3-[2-hydroxy-3-[3-(methoxymethyl)pyrrolidin-1-yl]propoxy]benzonitrile
CID 64598108
1-(4-chlorophenyl)-2-[4-(methoxymethyl)piperidin-1-yl]ethanol
CID 111118369
4-[(4-chlorophenoxy)methyl]-1-(cyclopropylmethyl)piperidine
CID 10381019
1-[3-(4-chlorophenoxy)pyrrolidin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 10294850
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 4729498

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol?
The IUPAC name of (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol (CID 57413552) is (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol.
What is the SMILES notation for (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol?
The canonical SMILES for (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol is CCCC[C@@H](O)CN1CCC(COc2cccc(/C(=N/OC)c3ccc(Cl)cc3)c2)CC1.
What is the InChIKey of (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol?
The InChIKey is VHGHCZSBBSWQHI-KXYXFYQNSA-N. The full InChI is InChI=1S/C26H35ClN2O3/c1-3-4-7-24(30)18-29-15-13-20(14-16-29)19-32-25-8-5-6-22(17-25)26(28-31-2)21-9-11-23(27)12-10-21/h5-6,8-12,17,20,24,30H,3-4,7,13-16,18-19H2,1-2H3/b28-26+/t24-/m1/s1.
What are the key properties of (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol?
(2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol has a molecular weight of 459.03 g/mol, XLogP of 5.38, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]hexan-2-ol is sourced from PubChem (CID 57413552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).