[1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

C35H45N3O5 — CID 71050620

IUPAC[1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCOc1ccccc1COCCCCCCC(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(N)=O
InChIInChI=1S/C35H45N3O5/c1-41-33-19-11-8-16-29(33)26-42-24-12-3-2-5-15-28(34(36)39)25-38-22-20-30(21-23-38)43-35(40)37-32-18-10-9-17-31(32)27-13-6-4-7-14-27/h4,6-11,13-14,16-19,28,30H,2-3,5,12,15,20-26H2,1H3,(H2,36,39)(H,37,40)
InChIKeyVQULIQMXRHLQHC-UHFFFAOYSA-N
MW587.76 g/mol
LogP6.64
Rot. Bonds16

About [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 71050620) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID71050620
Molecular FormulaC35H45N3O5
Molecular Weight587.76 g/mol
Exact Mass587.34
IUPAC Name[1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESCOc1ccccc1COCCCCCCC(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(N)=O
InChIInChI=1S/C35H45N3O5/c1-41-33-19-11-8-16-29(33)26-42-24-12-3-2-5-15-28(34(36)39)25-38-22-20-30(21-23-38)43-35(40)37-32-18-10-9-17-31(32)27-13-6-4-7-14-27/h4,6-11,13-14,16-19,28,30H,2-3,5,12,15,20-26H2,1H3,(H2,36,39)(H,37,40)
InChIKeyVQULIQMXRHLQHC-UHFFFAOYSA-N
XLogP6.64
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 71050620) is [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is COc1ccccc1COCCCCCCC(CN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(N)=O.
What is the InChIKey of [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is VQULIQMXRHLQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-41-33-19-11-8-16-29(33)26-42-24-12-3-2-5-15-28(34(36)39)25-38-22-20-30(21-23-38)43-35(40)37-32-18-10-9-17-31(32)27-13-6-4-7-14-27/h4,6-11,13-14,16-19,28,30H,2-3,5,12,15,20-26H2,1H3,(H2,36,39)(H,37,40).
What are the key properties of [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 587.76 g/mol, XLogP of 6.64, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-carbamoyl-8-[(2-methoxyphenyl)methoxy]octyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 71050620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).