[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate

C29H38N2O6 — CID 108930368

IUPAC[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C29H38N2O6/c1-5-35-28(34)37-25-12-8-21(9-13-25)27(33)30-23-16-18-31(19-17-23)26(32)7-6-20-36-24-14-10-22(11-15-24)29(2,3)4/h8-15,23H,5-7,16-20H2,1-4H3,(H,30,33)
InChIKeyNHOVBCXBYOKLCD-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.10
Rot. Bonds9

About [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate

[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108930368) has the molecular formula C29H38N2O6 and a molecular weight of 510.63 g/mol. Its IUPAC name is [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108930368
Molecular FormulaC29H38N2O6
Molecular Weight510.63 g/mol
Exact Mass510.27
IUPAC Name[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)cc1
InChIInChI=1S/C29H38N2O6/c1-5-35-28(34)37-25-12-8-21(9-13-25)27(33)30-23-16-18-31(19-17-23)26(32)7-6-20-36-24-14-10-22(11-15-24)29(2,3)4/h8-15,23H,5-7,16-20H2,1-4H3,(H,30,33)
InChIKeyNHOVBCXBYOKLCD-UHFFFAOYSA-N
XLogP5.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[1-(2-cyclopentylacetyl)piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930472
4-methoxy-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108548924
ethyl [4-[[1-[3-(4-methoxyphenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930466
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
N-[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]furan-2-carboxamide
CID 108550065
4-tert-butyl-N-[1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108554173
[4-[[1-[3-(2-bromophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930454
ethyl [4-[[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108930460
3-methyl-N-[1-[4-(4-methylphenoxy)butanoyl]piperidin-4-yl]benzamide
CID 108555362
4-(4-tert-butylphenoxy)-N-[1-(2-cyanoacetyl)piperidin-4-yl]butanamide
CID 108553546
[4-[[1-[(E)-3-cyclopropylprop-2-enoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate
CID 108930544
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307

Frequently Asked Questions

What is the IUPAC name of [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate (CID 108930368) is [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NC2CCN(C(=O)CCCOc3ccc(C(C)(C)C)cc3)CC2)cc1.
What is the InChIKey of [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is NHOVBCXBYOKLCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O6/c1-5-35-28(34)37-25-12-8-21(9-13-25)27(33)30-23-16-18-31(19-17-23)26(32)7-6-20-36-24-14-10-22(11-15-24)29(2,3)4/h8-15,23H,5-7,16-20H2,1-4H3,(H,30,33).
What are the key properties of [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate?
[4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 510.63 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[1-[4-(4-tert-butylphenoxy)butanoyl]piperidin-4-yl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108930368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).