tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate

C29H41N3O3 — CID 53323522

IUPACtert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate
SMILESCCC(=O)N(Cc1cccc(CNC(=O)OC(C)(C)C)c1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C29H41N3O3/c1-5-27(33)32(26-15-18-31(19-16-26)17-14-23-10-7-6-8-11-23)22-25-13-9-12-24(20-25)21-30-28(34)35-29(2,3)4/h6-13,20,26H,5,14-19,21-22H2,1-4H3,(H,30,34)
InChIKeyAHRNAGRDNOKLGW-UHFFFAOYSA-N
MW479.67 g/mol
LogP5.16
Rot. Bonds9

About tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate (PubChem CID 53323522) has the molecular formula C29H41N3O3 and a molecular weight of 479.67 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate
PubChem CID53323522
Molecular FormulaC29H41N3O3
Molecular Weight479.67 g/mol
Exact Mass479.31
IUPAC Nametert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate
SMILESCCC(=O)N(Cc1cccc(CNC(=O)OC(C)(C)C)c1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C29H41N3O3/c1-5-27(33)32(26-15-18-31(19-16-26)17-14-23-10-7-6-8-11-23)22-25-13-9-12-24(20-25)21-30-28(34)35-29(2,3)4/h6-13,20,26H,5,14-19,21-22H2,1-4H3,(H,30,34)
InChIKeyAHRNAGRDNOKLGW-UHFFFAOYSA-N
XLogP5.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate (CID 53323522) is tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate is CCC(=O)N(Cc1cccc(CNC(=O)OC(C)(C)C)c1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate?
The InChIKey is AHRNAGRDNOKLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O3/c1-5-27(33)32(26-15-18-31(19-16-26)17-14-23-10-7-6-8-11-23)22-25-13-9-12-24(20-25)21-30-28(34)35-29(2,3)4/h6-13,20,26H,5,14-19,21-22H2,1-4H3,(H,30,34).
What are the key properties of tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate has a molecular weight of 479.67 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 53323522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).