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

C32H45N3O7 — CID 67599781

IUPAC(4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
SMILESCCCCCCCCCNC(=O)OC(CC)NC(=O)OC1CCCN(C(=O)Oc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C32H45N3O7/c1-3-5-6-7-8-9-13-22-33-30(36)42-29(4-2)34-31(37)40-28-17-14-23-35(24-28)32(38)41-27-20-18-26(19-21-27)39-25-15-11-10-12-16-25/h10-12,15-16,18-21,28-29H,3-9,13-14,17,22-24H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyRQFJSGQKJINKRR-UHFFFAOYSA-N
MW583.73 g/mol
LogP7.38
Rot. Bonds15

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

(4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate (PubChem CID 67599781) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
PubChem CID67599781
Molecular FormulaC32H45N3O7
Molecular Weight583.73 g/mol
Exact Mass583.33
IUPAC Name(4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
SMILESCCCCCCCCCNC(=O)OC(CC)NC(=O)OC1CCCN(C(=O)Oc2ccc(Oc3ccccc3)cc2)C1
InChIInChI=1S/C32H45N3O7/c1-3-5-6-7-8-9-13-22-33-30(36)42-29(4-2)34-31(37)40-28-17-14-23-35(24-28)32(38)41-27-20-18-26(19-21-27)39-25-15-11-10-12-16-25/h10-12,15-16,18-21,28-29H,3-9,13-14,17,22-24H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyRQFJSGQKJINKRR-UHFFFAOYSA-N
XLogP7.38
TPSA115.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4-phenoxyphenyl) 4-(dodecylcarbamoyloxy)piperidine-1-carboxylate
CID 54198241
(4-cyclohexylphenyl) 2-[1-(hexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
CID 67599855
(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
CID 67598920
(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate
CID 54271492
6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid
CID 67682169
(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
CID 67599493
(4-phenoxyphenyl) 2-(6-hydroxyhexylcarbamoyloxy)piperidine-1-carboxylate
CID 67599393
(4-phenoxyphenyl) pyrrolidine-1-carboxylate
CID 54080617
methyl 3-phenoxypiperidine-1-carboxylate
CID 110605413
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
phenyl 4-propylpiperidine-1-carboxylate
CID 64591892
(4-phenoxyphenyl) 4-phenylpiperidine-1-carboxylate
CID 15225155

Frequently Asked Questions

What is the IUPAC name of (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate?
The IUPAC name of (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate (CID 67599781) is (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate.
What is the SMILES notation for (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate?
The canonical SMILES for (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate is CCCCCCCCCNC(=O)OC(CC)NC(=O)OC1CCCN(C(=O)Oc2ccc(Oc3ccccc3)cc2)C1.
What is the InChIKey of (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate?
The InChIKey is RQFJSGQKJINKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-3-5-6-7-8-9-13-22-33-30(36)42-29(4-2)34-31(37)40-28-17-14-23-35(24-28)32(38)41-27-20-18-26(19-21-27)39-25-15-11-10-12-16-25/h10-12,15-16,18-21,28-29H,3-9,13-14,17,22-24H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate?
(4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate has a molecular weight of 583.73 g/mol, XLogP of 7.38, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate is sourced from PubChem (CID 67599781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).