[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C34H43Cl2N3O3 — CID 44610609

IUPAC[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCc2cc(Cl)c(O)c(Cl)c2)CC1
InChIInChI=1S/C34H43Cl2N3O3/c35-30-23-26(24-31(36)33(30)40)25-37-19-11-4-2-1-3-5-12-20-39-21-17-28(18-22-39)42-34(41)38-32-16-10-9-15-29(32)27-13-7-6-8-14-27/h6-10,13-16,23-24,28,37,40H,1-5,11-12,17-22,25H2,(H,38,41)
InChIKeySHHYQLDVWPNUHY-UHFFFAOYSA-N
MW612.64 g/mol
LogP8.90
Rot. Bonds15

About [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 44610609) has the molecular formula C34H43Cl2N3O3 and a molecular weight of 612.64 g/mol. Its IUPAC name is [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID44610609
Molecular FormulaC34H43Cl2N3O3
Molecular Weight612.64 g/mol
Exact Mass611.27
IUPAC Name[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESO=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCc2cc(Cl)c(O)c(Cl)c2)CC1
InChIInChI=1S/C34H43Cl2N3O3/c35-30-23-26(24-31(36)33(30)40)25-37-19-11-4-2-1-3-5-12-20-39-21-17-28(18-22-39)42-34(41)38-32-16-10-9-15-29(32)27-13-7-6-8-14-27/h6-10,13-16,23-24,28,37,40H,1-5,11-12,17-22,25H2,(H,38,41)
InChIKeySHHYQLDVWPNUHY-UHFFFAOYSA-N
XLogP8.90
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 58.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610652
[1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44595573
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-(3-aminopropyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 53325336
[1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624887
[1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610656
[1-[3-[3-[3-[(3-hydroxy-4-methoxyphenyl)methylamino]propyl]-2-oxoimidazolidin-1-yl]propyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11996601
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
[1-[(2-chlorophenyl)methyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 10645832
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[1-[2-[[2-[4-[(2-hydroxyethylamino)methyl]phenyl]-2-oxoethyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66756251
[1-[2-[5-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]pentylcarbamoylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 11997796

Frequently Asked Questions

What is the IUPAC name of [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 44610609) is [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is O=C(Nc1ccccc1-c1ccccc1)OC1CCN(CCCCCCCCCNCc2cc(Cl)c(O)c(Cl)c2)CC1.
What is the InChIKey of [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is SHHYQLDVWPNUHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43Cl2N3O3/c35-30-23-26(24-31(36)33(30)40)25-37-19-11-4-2-1-3-5-12-20-39-21-17-28(18-22-39)42-34(41)38-32-16-10-9-15-29(32)27-13-7-6-8-14-27/h6-10,13-16,23-24,28,37,40H,1-5,11-12,17-22,25H2,(H,38,41).
What are the key properties of [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 612.64 g/mol, XLogP of 8.90, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 44610609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).