6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid

C32H45N3O7 — CID 67682169

IUPAC6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid
SMILESCCCCCCNC(=O)OC1CCN(C(=O)OCCCCCCN(C(=O)O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C32H45N3O7/c1-2-3-4-10-21-33-30(36)42-29-19-23-34(24-20-29)32(39)40-25-12-6-5-11-22-35(31(37)38)26-15-17-28(18-16-26)41-27-13-8-7-9-14-27/h7-9,13-18,29H,2-6,10-12,19-25H2,1H3,(H,33,36)(H,37,38)
InChIKeySGWPMOOHUAHUPM-UHFFFAOYSA-N
MW583.73 g/mol
LogP7.43
Rot. Bonds16

About 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid

6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid (PubChem CID 67682169) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid.

Molecular Properties

Compound Name6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid
PubChem CID67682169
Molecular FormulaC32H45N3O7
Molecular Weight583.73 g/mol
Exact Mass583.33
IUPAC Name6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid
SMILESCCCCCCNC(=O)OC1CCN(C(=O)OCCCCCCN(C(=O)O)c2ccc(Oc3ccccc3)cc2)CC1
InChIInChI=1S/C32H45N3O7/c1-2-3-4-10-21-33-30(36)42-29-19-23-34(24-20-29)32(39)40-25-12-6-5-11-22-35(31(37)38)26-15-17-28(18-16-26)41-27-13-8-7-9-14-27/h7-9,13-18,29H,2-6,10-12,19-25H2,1H3,(H,33,36)(H,37,38)
InChIKeySGWPMOOHUAHUPM-UHFFFAOYSA-N
XLogP7.43
TPSA117.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-phenoxyphenyl) 4-(dodecylcarbamoyloxy)piperidine-1-carboxylate
CID 54198241
(2-fluoro-4-phenoxyphenyl) 4-(hexylcarbamoyloxy)piperidine-1-carboxylate
CID 54271492
(4-phenoxyphenyl) 2-[6-(dihexylcarbamoyloxy)hexylcarbamoyloxy]piperidine-1-carboxylate
CID 67599493
(4-phenoxyphenyl) 2-[3-(hexylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
CID 67598920
(4-phenoxyphenyl) 3-[1-(nonylcarbamoyloxy)propylcarbamoyloxy]piperidine-1-carboxylate
CID 67599781
benzyl 4-[6-(4-nitrophenoxy)carbonyloxyhexylcarbamoyloxy]piperidine-1-carboxylate
CID 54036876
octyl(phenyl)carbamic acid
CID 54301990
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
2,3-dihydro-1H-inden-2-yl N-hexylcarbamate;2,3-dihydro-1H-inden-2-yloxycarbonyl(hexyl)carbamic acid
CID 173281219
butyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559396
2-(N-acetyl-4-phenoxyanilino)-N-butylacetamide
CID 113177439
N'-(4-dodecoxyphenyl)-N'-(4-phenoxyphenyl)oxamide
CID 91227714

Frequently Asked Questions

What is the IUPAC name of 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid?
The IUPAC name of 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid (CID 67682169) is 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid.
What is the SMILES notation for 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid?
The canonical SMILES for 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid is CCCCCCNC(=O)OC1CCN(C(=O)OCCCCCCN(C(=O)O)c2ccc(Oc3ccccc3)cc2)CC1.
What is the InChIKey of 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid?
The InChIKey is SGWPMOOHUAHUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-2-3-4-10-21-33-30(36)42-29-19-23-34(24-20-29)32(39)40-25-12-6-5-11-22-35(31(37)38)26-15-17-28(18-16-26)41-27-13-8-7-9-14-27/h7-9,13-18,29H,2-6,10-12,19-25H2,1H3,(H,33,36)(H,37,38).
What are the key properties of 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid?
6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid has a molecular weight of 583.73 g/mol, XLogP of 7.43, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(hexylcarbamoyloxy)piperidine-1-carbonyl]oxyhexyl-(4-phenoxyphenyl)carbamic acid is sourced from PubChem (CID 67682169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).