(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate

C29H39N3O7 — CID 67598920

IUPAC(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
SMILESCCCCCCNC(=O)OCCCNC(=O)OC1CCCCN1C(=O)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H39N3O7/c1-2-3-4-9-19-30-27(33)36-22-11-20-31-28(34)39-26-14-8-10-21-32(26)29(35)38-25-17-15-24(16-18-25)37-23-12-6-5-7-13-23/h5-7,12-13,15-18,26H,2-4,8-11,14,19-22H2,1H3,(H,30,33)(H,31,34)
InChIKeyXNNGOYXNAQDAIR-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.21
Rot. Bonds13

About (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate

(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate (PubChem CID 67598920) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
PubChem CID67598920
Molecular FormulaC29H39N3O7
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Name(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
SMILESCCCCCCNC(=O)OCCCNC(=O)OC1CCCCN1C(=O)Oc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C29H39N3O7/c1-2-3-4-9-19-30-27(33)36-22-11-20-31-28(34)39-26-14-8-10-21-32(26)29(35)38-25-17-15-24(16-18-25)37-23-12-6-5-7-13-23/h5-7,12-13,15-18,26H,2-4,8-11,14,19-22H2,1H3,(H,30,33)(H,31,34)
InChIKeyXNNGOYXNAQDAIR-UHFFFAOYSA-N
XLogP6.21
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
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-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
CID 67599493
(4-phenoxyphenyl) 2-(6-hydroxyhexylcarbamoyloxy)piperidine-1-carboxylate
CID 67599393
(4-phenoxyphenyl) 4-(dodecylcarbamoyloxy)piperidine-1-carboxylate
CID 54198241
(4-cyclohexylphenyl) 2-[1-(hexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
CID 67599855
6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid
CID 67682169
(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 N-[2-[(2-phenoxyacetyl)amino]ethyl]carbamate
CID 108573944
butyl N-(5-phenylpentyl)carbamate
CID 69404409
[(2R)-1-hexanoylpyrrolidin-2-yl] N-(3-aminopropyl)carbamate
CID 69288161
phenyl (2S)-2-methoxypyrrolidine-1-carboxylate
CID 129388318

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate?
The IUPAC name of (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate (CID 67598920) is (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate?
The canonical SMILES for (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate is CCCCCCNC(=O)OCCCNC(=O)OC1CCCCN1C(=O)Oc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate?
The InChIKey is XNNGOYXNAQDAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-2-3-4-9-19-30-27(33)36-22-11-20-31-28(34)39-26-14-8-10-21-32(26)29(35)38-25-17-15-24(16-18-25)37-23-12-6-5-7-13-23/h5-7,12-13,15-18,26H,2-4,8-11,14,19-22H2,1H3,(H,30,33)(H,31,34).
What are the key properties of (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate?
(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate has a molecular weight of 541.65 g/mol, XLogP of 6.21, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 67598920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).