benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate

C27H37N3O3 — CID 130451103

IUPACbenzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)Oc1ccc(N2CCCCC2)cc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H37N3O3/c1-27(2,3)33-25-13-12-23(28-14-8-5-9-15-28)20-24(25)29-16-18-30(19-17-29)26(31)32-21-22-10-6-4-7-11-22/h4,6-7,10-13,20H,5,8-9,14-19,21H2,1-3H3
InChIKeyATFIGSFSXXOCOG-UHFFFAOYSA-N
MW451.61 g/mol
LogP5.31
Rot. Bonds5

About benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate

benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate (PubChem CID 130451103) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
PubChem CID130451103
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Namebenzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
SMILESCC(C)(C)Oc1ccc(N2CCCCC2)cc1N1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H37N3O3/c1-27(2,3)33-25-13-12-23(28-14-8-5-9-15-28)20-24(25)29-16-18-30(19-17-29)26(31)32-21-22-10-6-4-7-11-22/h4,6-7,10-13,20H,5,8-9,14-19,21H2,1-3H3
InChIKeyATFIGSFSXXOCOG-UHFFFAOYSA-N
XLogP5.31
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-(2-phenylmethoxy-5-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 130451387
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 130303002
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl 4-(2-hydroxyphenyl)piperazine-1-carboxylate
CID 19034142
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-(2-aminophenyl)piperazine-1-carboxylate
CID 118318710
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate (CID 130451103) is benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate is CC(C)(C)Oc1ccc(N2CCCCC2)cc1N1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate?
The InChIKey is ATFIGSFSXXOCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c1-27(2,3)33-25-13-12-23(28-14-8-5-9-15-28)20-24(25)29-16-18-30(19-17-29)26(31)32-21-22-10-6-4-7-11-22/h4,6-7,10-13,20H,5,8-9,14-19,21H2,1-3H3.
What are the key properties of benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate?
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate has a molecular weight of 451.61 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 130451103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).