(1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol

C35H44Cl2N2O3 — CID 70684020

IUPAC(1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol
SMILESCCCCCCC[C@H](O)c1cccc(CN2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1
InChIInChI=1S/C35H44Cl2N2O3/c1-3-4-5-6-7-11-34(40)29-10-8-9-27(22-29)24-39-20-18-26(19-21-39)25-42-31-16-17-32(33(37)23-31)35(38-41-2)28-12-14-30(36)15-13-28/h8-10,12-17,22-23,26,34,40H,3-7,11,18-21,24-25H2,1-2H3/b38-35-/t34-/m0/s1
InChIKeyILAUWTIQQVQLQX-ONHWOPKRSA-N
MW611.65 g/mol
LogP9.08
Rot. Bonds15

About (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol

(1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol (PubChem CID 70684020) has the molecular formula C35H44Cl2N2O3 and a molecular weight of 611.65 g/mol. Its IUPAC name is (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol.

Molecular Properties

Compound Name(1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol
PubChem CID70684020
Molecular FormulaC35H44Cl2N2O3
Molecular Weight611.65 g/mol
Exact Mass610.27
IUPAC Name(1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol
SMILESCCCCCCC[C@H](O)c1cccc(CN2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1
InChIInChI=1S/C35H44Cl2N2O3/c1-3-4-5-6-7-11-34(40)29-10-8-9-27(22-29)24-39-20-18-26(19-21-39)25-42-31-16-17-32(33(37)23-31)35(38-41-2)28-12-14-30(36)15-13-28/h8-10,12-17,22-23,26,34,40H,3-7,11,18-21,24-25H2,1-2H3/b38-35-/t34-/m0/s1
InChIKeyILAUWTIQQVQLQX-ONHWOPKRSA-N
XLogP9.08
TPSA54.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.65
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

Analyze (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol with MolForge

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Related Compounds

[(1S)-1-[3-[[4-[[3-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octyl] acetate
CID 57412577
[(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
(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
4-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methoxy]pyridine-2-carboxamide
CID 166603390
1-benzyl-3-[(2-chloro-4-nonoxyphenyl)methyl]piperidin-4-ol
CID 110529722
[1-[(3-propoxyphenyl)methyl]piperidin-4-yl]methanol
CID 54794443
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[3-(2-methylpropyl)phenyl]nonan-1-ol
CID 115838202
1-benzyl-4-(phenoxymethyl)piperidine
CID 18919890
2-chloro-4-[[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]methyl]benzoic acid
CID 136550473

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol?
The IUPAC name of (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) is (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol.
What is the SMILES notation for (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol?
The canonical SMILES for (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol is CCCCCCC[C@H](O)c1cccc(CN2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1.
What is the InChIKey of (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol?
The InChIKey is ILAUWTIQQVQLQX-ONHWOPKRSA-N. The full InChI is InChI=1S/C35H44Cl2N2O3/c1-3-4-5-6-7-11-34(40)29-10-8-9-27(22-29)24-39-20-18-26(19-21-39)25-42-31-16-17-32(33(37)23-31)35(38-41-2)28-12-14-30(36)15-13-28/h8-10,12-17,22-23,26,34,40H,3-7,11,18-21,24-25H2,1-2H3/b38-35-/t34-/m0/s1.
What are the key properties of (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol?
(1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol has a molecular weight of 611.65 g/mol, XLogP of 9.08, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-[[4-[[3-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol is sourced from PubChem (CID 70684020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).