[1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate

C30H45N3O2 — CID 53326340

IUPAC[1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESNCCCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C30H45N3O2/c31-22-14-7-5-3-1-2-4-6-8-15-23-33-24-20-27(21-25-33)35-30(34)32-29-19-13-12-18-28(29)26-16-10-9-11-17-26/h9-13,16-19,27H,1-8,14-15,20-25,31H2,(H,32,34)
InChIKeyZGRDNSWDDZYGAP-UHFFFAOYSA-N
MW479.71 g/mol
LogP7.23
Rot. Bonds15

About [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate

[1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate (PubChem CID 53326340) has the molecular formula C30H45N3O2 and a molecular weight of 479.71 g/mol. Its IUPAC name is [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate.

Molecular Properties

Compound Name[1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
PubChem CID53326340
Molecular FormulaC30H45N3O2
Molecular Weight479.71 g/mol
Exact Mass479.35
IUPAC Name[1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate
SMILESNCCCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C30H45N3O2/c31-22-14-7-5-3-1-2-4-6-8-15-23-33-24-20-27(21-25-33)35-30(34)32-29-19-13-12-18-28(29)26-16-10-9-11-17-26/h9-13,16-19,27H,1-8,14-15,20-25,31H2,(H,32,34)
InChIKeyZGRDNSWDDZYGAP-UHFFFAOYSA-N
XLogP7.23
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.71
LogP ≤ 57.23
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-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The IUPAC name of [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate (CID 53326340) is [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate.
What is the SMILES notation for [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The canonical SMILES for [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate is NCCCCCCCCCCCCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate?
The InChIKey is ZGRDNSWDDZYGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N3O2/c31-22-14-7-5-3-1-2-4-6-8-15-23-33-24-20-27(21-25-33)35-30(34)32-29-19-13-12-18-28(29)26-16-10-9-11-17-26/h9-13,16-19,27H,1-8,14-15,20-25,31H2,(H,32,34).
What are the key properties of [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate?
[1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate has a molecular weight of 479.71 g/mol, XLogP of 7.23, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(12-aminododecyl)piperidin-4-yl] N-(2-phenylphenyl)carbamate is sourced from PubChem (CID 53326340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).