(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate

C38H57N3O7 — CID 67599493

IUPAC(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
SMILESCCCCCCN(CCCCCC)C(=O)OCCCCCCNC(=O)OC1CCCCN1C(=O)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H57N3O7/c1-3-5-7-16-28-40(29-17-8-6-4-2)37(43)45-31-19-10-9-15-27-39-36(42)48-35-22-14-18-30-41(35)38(44)47-34-25-23-33(24-26-34)46-32-20-12-11-13-21-32/h11-13,20-21,23-26,35H,3-10,14-19,22,27-31H2,1-2H3,(H,39,42)
InChIKeyUZACAFUGHUHUJF-UHFFFAOYSA-N
MW667.89 g/mol
LogP9.68
Rot. Bonds21

About (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate

(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate (PubChem CID 67599493) has the molecular formula C38H57N3O7 and a molecular weight of 667.89 g/mol. Its IUPAC name is (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
PubChem CID67599493
Molecular FormulaC38H57N3O7
Molecular Weight667.89 g/mol
Exact Mass667.42
IUPAC Name(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
SMILESCCCCCCN(CCCCCC)C(=O)OCCCCCCNC(=O)OC1CCCCN1C(=O)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C38H57N3O7/c1-3-5-7-16-28-40(29-17-8-6-4-2)37(43)45-31-19-10-9-15-27-39-36(42)48-35-22-14-18-30-41(35)38(44)47-34-25-23-33(24-26-34)46-32-20-12-11-13-21-32/h11-13,20-21,23-26,35H,3-10,14-19,22,27-31H2,1-2H3,(H,39,42)
InChIKeyUZACAFUGHUHUJF-UHFFFAOYSA-N
XLogP9.68
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.89
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
CID 67598920
(4-phenoxyphenyl) 2-(6-hydroxyhexylcarbamoyloxy)piperidine-1-carboxylate
CID 67599393
(4-phenoxyphenyl) 4-(dodecylcarbamoyloxy)piperidine-1-carboxylate
CID 54198241
6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid
CID 67682169
(4-cyclohexylphenyl) 2-[1-(hexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
CID 67599855
(4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
CID 67599781
(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate
CID 54271492
[(2S)-1-undecanoylpyrrolidin-2-yl] N-(5-aminopentyl)carbamate
CID 69288071
butyl (2R)-2-phenylmethoxypyrrolidine-1-carboxylate
CID 150470163
2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid
CID 173281219
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate?
The IUPAC name of (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate (CID 67599493) is (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate?
The canonical SMILES for (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate is CCCCCCN(CCCCCC)C(=O)OCCCCCCNC(=O)OC1CCCCN1C(=O)Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate?
The InChIKey is UZACAFUGHUHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H57N3O7/c1-3-5-7-16-28-40(29-17-8-6-4-2)37(43)45-31-19-10-9-15-27-39-36(42)48-35-22-14-18-30-41(35)38(44)47-34-25-23-33(24-26-34)46-32-20-12-11-13-21-32/h11-13,20-21,23-26,35H,3-10,14-19,22,27-31H2,1-2H3,(H,39,42).
What are the key properties of (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate?
(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate has a molecular weight of 667.89 g/mol, XLogP of 9.68, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 67599493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).