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

C35H43Cl2N3O4 — CID 44610656

IUPAC[1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C35H43Cl2N3O4/c1-39(34(42)30-24-27(36)25-31(37)33(30)41)20-12-5-3-2-4-6-13-21-40-22-18-28(19-23-40)44-35(43)38-32-17-11-10-16-29(32)26-14-8-7-9-15-26/h7-11,14-17,24-25,28,41H,2-6,12-13,18-23H2,1H3,(H,38,43)
InChIKeyIECIAYMHPFZENX-UHFFFAOYSA-N
MW640.65 g/mol
LogP8.88
Rot. Bonds14

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

[1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 44610656) has the molecular formula C35H43Cl2N3O4 and a molecular weight of 640.65 g/mol. Its IUPAC name is [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID44610656
Molecular FormulaC35H43Cl2N3O4
Molecular Weight640.65 g/mol
Exact Mass639.26
IUPAC Name[1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C35H43Cl2N3O4/c1-39(34(42)30-24-27(36)25-31(37)33(30)41)20-12-5-3-2-4-6-13-21-40-22-18-28(19-23-40)44-35(43)38-32-17-11-10-16-29(32)26-14-8-7-9-15-26/h7-11,14-17,24-25,28,41H,2-6,12-13,18-23H2,1H3,(H,38,43)
InChIKeyIECIAYMHPFZENX-UHFFFAOYSA-N
XLogP8.88
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.65
LogP ≤ 58.88
H-Bond Donors ≤ 52
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-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610665
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610652
[1-[7-[ethyl(methyl)amino]heptyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624927
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610609
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
(1-butylpiperidin-4-yl) N-(2-phenylphenyl)carbamate;ethane;nonane
CID 158840532
[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-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44595573
[1-[2-[[4-[(4-ethylpiperazin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 15984903
[1-[8-(1,3-dioxoisoindol-2-yl)octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 59838143
[1-[2-[benzhydryl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 44610656) is [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is IECIAYMHPFZENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N3O4/c1-39(34(42)30-24-27(36)25-31(37)33(30)41)20-12-5-3-2-4-6-13-21-40-22-18-28(19-23-40)44-35(43)38-32-17-11-10-16-29(32)26-14-8-7-9-15-26/h7-11,14-17,24-25,28,41H,2-6,12-13,18-23H2,1H3,(H,38,43).
What are the key properties of [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 640.65 g/mol, XLogP of 8.88, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[9-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 44610656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).