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

C29H39Cl2N3O4 — CID 57413372

IUPAC[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
SMILESCCCCCC[C@H](CN1CCC(COc2ccc(/C(=N/OC)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O
InChIInChI=1S/C29H39Cl2N3O4/c1-3-4-5-6-7-25(38-29(32)35)19-34-16-14-21(15-17-34)20-37-24-12-13-26(27(31)18-24)28(33-36-2)22-8-10-23(30)11-9-22/h8-13,18,21,25H,3-7,14-17,19-20H2,1-2H3,(H2,32,35)/b33-28+/t25-/m1/s1
InChIKeyVOEJKZSCBPKDQB-NQXBXTBESA-N
MW564.55 g/mol
LogP6.92
Rot. Bonds14

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

[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate (PubChem CID 57413372) has the molecular formula C29H39Cl2N3O4 and a molecular weight of 564.55 g/mol. Its IUPAC name is [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
PubChem CID57413372
Molecular FormulaC29H39Cl2N3O4
Molecular Weight564.55 g/mol
Exact Mass563.23
IUPAC Name[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate
SMILESCCCCCC[C@H](CN1CCC(COc2ccc(/C(=N/OC)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O
InChIInChI=1S/C29H39Cl2N3O4/c1-3-4-5-6-7-25(38-29(32)35)19-34-16-14-21(15-17-34)20-37-24-12-13-26(27(31)18-24)28(33-36-2)22-8-10-23(30)11-9-22/h8-13,18,21,25H,3-7,14-17,19-20H2,1-2H3,(H2,32,35)/b33-28+/t25-/m1/s1
InChIKeyVOEJKZSCBPKDQB-NQXBXTBESA-N
XLogP6.92
TPSA86.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 56.92
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'}

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

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Related Compounds

[(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-chloro-4-[(Z)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]methyl]phenyl]octan-1-ol
CID 70684020
[(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
[1-[3-(4-chloro-3-fluorophenoxy)-2-hydroxypropyl]pyrrolidin-3-yl]methyl carbamate
CID 175195941
(2-chloro-4-ethoxyphenyl)-cyclopropylmethanone
CID 82267627
(4-chlorophenyl) 2-phosphanyloctanoate
CID 174681070
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
[(1R)-1-(2,4-dichlorophenyl)hexyl] carbamate
CID 144705770
2-chloro-4-(cyclopropylmethoxy)-1-fluorobenzene
CID 130693986
4-[(4-chlorophenoxy)methyl]-1-(cyclopropylmethyl)piperidine
CID 10381019

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate?
The IUPAC name of [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate (CID 57413372) is [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate.
What is the SMILES notation for [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate?
The canonical SMILES for [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate is CCCCCC[C@H](CN1CCC(COc2ccc(/C(=N/OC)c3ccc(Cl)cc3)c(Cl)c2)CC1)OC(N)=O.
What is the InChIKey of [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate?
The InChIKey is VOEJKZSCBPKDQB-NQXBXTBESA-N. The full InChI is InChI=1S/C29H39Cl2N3O4/c1-3-4-5-6-7-25(38-29(32)35)19-34-16-14-21(15-17-34)20-37-24-12-13-26(27(31)18-24)28(33-36-2)22-8-10-23(30)11-9-22/h8-13,18,21,25H,3-7,14-17,19-20H2,1-2H3,(H2,32,35)/b33-28+/t25-/m1/s1.
What are the key properties of [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate?
[(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate has a molecular weight of 564.55 g/mol, XLogP of 6.92, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[[3-chloro-4-[(E)-C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenoxy]methyl]piperidin-1-yl]octan-2-yl] carbamate is sourced from PubChem (CID 57413372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).