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

C35H45Cl2N3O3 — CID 44610652

IUPAC[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C35H45Cl2N3O3/c1-39(26-27-24-31(36)34(41)32(37)25-27)20-12-5-3-2-4-6-13-21-40-22-18-29(19-23-40)43-35(42)38-33-17-11-10-16-30(33)28-14-8-7-9-15-28/h7-11,14-17,24-25,29,41H,2-6,12-13,18-23,26H2,1H3,(H,38,42)
InChIKeyGLUBUVGNLVKMGK-UHFFFAOYSA-N
MW626.67 g/mol
LogP9.24
Rot. Bonds15

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

[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 44610652) has the molecular formula C35H45Cl2N3O3 and a molecular weight of 626.67 g/mol. Its IUPAC name is [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID44610652
Molecular FormulaC35H45Cl2N3O3
Molecular Weight626.67 g/mol
Exact Mass625.28
IUPAC Name[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C35H45Cl2N3O3/c1-39(26-27-24-31(36)34(41)32(37)25-27)20-12-5-3-2-4-6-13-21-40-22-18-29(19-23-40)43-35(42)38-33-17-11-10-16-30(33)28-14-8-7-9-15-28/h7-11,14-17,24-25,29,41H,2-6,12-13,18-23,26H2,1H3,(H,38,42)
InChIKeyGLUBUVGNLVKMGK-UHFFFAOYSA-N
XLogP9.24
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.67
LogP ≤ 59.24
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-[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-[(3,5-dichloro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610656
[1-(9-hydroxynonyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 20624951
[1-[9-[(5-fluoro-2-hydroxybenzoyl)-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44610665
[1-[9-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 44595573
(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-[10-[methyl-[2-(4-oxo-2H-1,3-benzoxazin-3-yl)ethyl]amino]decyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 70947271
(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 53318454
[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
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Frequently Asked Questions

What is the IUPAC name of [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 44610652) is [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is CN(CCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)Cc1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is GLUBUVGNLVKMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45Cl2N3O3/c1-39(26-27-24-31(36)34(41)32(37)25-27)20-12-5-3-2-4-6-13-21-40-22-18-29(19-23-40)43-35(42)38-33-17-11-10-16-30(33)28-14-8-7-9-15-28/h7-11,14-17,24-25,29,41H,2-6,12-13,18-23,26H2,1H3,(H,38,42).
What are the key properties of [1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[9-[(3,5-dichloro-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 626.67 g/mol, XLogP of 9.24, 15 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-4-hydroxyphenyl)methyl-methylamino]nonyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 44610652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).