[1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate

C27H39N3O2 — CID 53323772

IUPAC[1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESNCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C27H39N3O2/c28-19-11-4-2-1-3-5-12-20-30-21-17-24(18-22-30)32-27(31)29-26-16-10-9-15-25(26)23-13-7-6-8-14-23/h6-10,13-16,24H,1-5,11-12,17-22,28H2,(H,29,31)
InChIKeyAKXIVMUNQXHFIC-UHFFFAOYSA-N
MW437.63 g/mol
LogP6.06
Rot. Bonds12

About [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 53323772) has the molecular formula C27H39N3O2 and a molecular weight of 437.63 g/mol. Its IUPAC name is [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID53323772
Molecular FormulaC27H39N3O2
Molecular Weight437.63 g/mol
Exact Mass437.30
IUPAC Name[1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESNCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C27H39N3O2/c28-19-11-4-2-1-3-5-12-20-30-21-17-24(18-22-30)32-27(31)29-26-16-10-9-15-25(26)23-13-7-6-8-14-23/h6-10,13-16,24H,1-5,11-12,17-22,28H2,(H,29,31)
InChIKeyAKXIVMUNQXHFIC-UHFFFAOYSA-N
XLogP6.06
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.63
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 53323772) is [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate is NCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is AKXIVMUNQXHFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O2/c28-19-11-4-2-1-3-5-12-20-30-21-17-24(18-22-30)32-27(31)29-26-16-10-9-15-25(26)23-13-7-6-8-14-23/h6-10,13-16,24H,1-5,11-12,17-22,28H2,(H,29,31).
What are the key properties of [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 437.63 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9-aminononyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 53323772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).