propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate

C53H68N4O8 — CID 161310144

IUPACpropan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2)CC1.CCCCNC(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cc2)cc1
InChIInChI=1S/C27H36N2O4.C26H32N2O4/c1-4-5-16-28-26(30)24-8-6-22(7-9-24)23-10-12-25(13-11-23)32-19-21-14-17-29(18-15-21)27(31)33-20(2)3;1-18(2)32-26(30)28-15-13-19(14-16-28)17-31-24-11-7-21(8-12-24)20-3-5-22(6-4-20)25(29)27-23-9-10-23/h6-13,20-21H,4-5,14-19H2,1-3H3,(H,28,30);3-8,11-12,18-19,23H,9-10,13-17H2,1-2H3,(H,27,29)
InChIKeyVITSYXFANSXFLR-UHFFFAOYSA-N
MW889.15 g/mol
LogP10.40
Rot. Bonds16

About propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate

propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate (PubChem CID 161310144) has the molecular formula C53H68N4O8 and a molecular weight of 889.15 g/mol. Its IUPAC name is propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
PubChem CID161310144
Molecular FormulaC53H68N4O8
Molecular Weight889.15 g/mol
Exact Mass888.50
IUPAC Namepropan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2)CC1.CCCCNC(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cc2)cc1
InChIInChI=1S/C27H36N2O4.C26H32N2O4/c1-4-5-16-28-26(30)24-8-6-22(7-9-24)23-10-12-25(13-11-23)32-19-21-14-17-29(18-15-21)27(31)33-20(2)3;1-18(2)32-26(30)28-15-13-19(14-16-28)17-31-24-11-7-21(8-12-24)20-3-5-22(6-4-20)25(29)27-23-9-10-23/h6-13,20-21H,4-5,14-19H2,1-3H3,(H,28,30);3-8,11-12,18-19,23H,9-10,13-17H2,1-2H3,(H,27,29)
InChIKeyVITSYXFANSXFLR-UHFFFAOYSA-N
XLogP10.40
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.15
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl 4-[[6-[4-(2-hydroxyethylcarbamoyl)phenyl]-3-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 24996555
propan-2-yl 4-[[4-[4-(1,2,4-triazol-4-ylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate
CID 59177766
4-[4-[[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]methoxy]phenyl]-N-pentylbenzamide
CID 72700353
CID 143689729
CID 143689729
N-cyclopropyl-4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]phenyl]benzamide
CID 123252184
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
butyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559396
4-ethoxy-N-[1-(4-phenylbenzoyl)piperidin-4-yl]benzamide
CID 108551846
4-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]-N-propan-2-ylbenzamide
CID 53150582
4-butoxy-N-cyclobutylbenzamide
CID 71449411
N-cyclohexyl-4-[2-[(4-ethoxybenzoyl)amino]ethyl]piperidine-1-carboxamide
CID 46381876
N-cyclopropyl-4-[[1-(3-phenylprop-2-enoyl)piperidin-4-yl]methoxy]benzamide
CID 71841529

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate (CID 161310144) is propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(COc2ccc(-c3ccc(C(=O)NC4CC4)cc3)cc2)CC1.CCCCNC(=O)c1ccc(-c2ccc(OCC3CCN(C(=O)OC(C)C)CC3)cc2)cc1.
What is the InChIKey of propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate?
The InChIKey is VITSYXFANSXFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4.C26H32N2O4/c1-4-5-16-28-26(30)24-8-6-22(7-9-24)23-10-12-25(13-11-23)32-19-21-14-17-29(18-15-21)27(31)33-20(2)3;1-18(2)32-26(30)28-15-13-19(14-16-28)17-31-24-11-7-21(8-12-24)20-3-5-22(6-4-20)25(29)27-23-9-10-23/h6-13,20-21H,4-5,14-19H2,1-3H3,(H,28,30);3-8,11-12,18-19,23H,9-10,13-17H2,1-2H3,(H,27,29).
What are the key properties of propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate?
propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate has a molecular weight of 889.15 g/mol, XLogP of 10.40, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[4-[4-(butylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate;propan-2-yl 4-[[4-[4-(cyclopropylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 161310144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).