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

C34H43N3O4 — CID 146308673

IUPACmethyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate
SMILESCCC(=O)N(Cc1ccccc1OC(CCNC(=O)OC)c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C34H43N3O4/c1-3-33(38)37(30-20-24-36(25-21-30)23-19-27-12-6-4-7-13-27)26-29-16-10-11-17-31(29)41-32(18-22-35-34(39)40-2)28-14-8-5-9-15-28/h4-17,30,32H,3,18-26H2,1-2H3,(H,35,39)
InChIKeyLKLPMUQKYRGIPT-UHFFFAOYSA-N
MW557.74 g/mol
LogP6.00
Rot. Bonds13

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

methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate (PubChem CID 146308673) has the molecular formula C34H43N3O4 and a molecular weight of 557.74 g/mol. Its IUPAC name is methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate
PubChem CID146308673
Molecular FormulaC34H43N3O4
Molecular Weight557.74 g/mol
Exact Mass557.33
IUPAC Namemethyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate
SMILESCCC(=O)N(Cc1ccccc1OC(CCNC(=O)OC)c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C34H43N3O4/c1-3-33(38)37(30-20-24-36(25-21-30)23-19-27-12-6-4-7-13-27)26-29-16-10-11-17-31(29)41-32(18-22-35-34(39)40-2)28-14-8-5-9-15-28/h4-17,30,32H,3,18-26H2,1-2H3,(H,35,39)
InChIKeyLKLPMUQKYRGIPT-UHFFFAOYSA-N
XLogP6.00
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate?
The IUPAC name of methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate (CID 146308673) is methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate.
What is the SMILES notation for methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate?
The canonical SMILES for methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate is CCC(=O)N(Cc1ccccc1OC(CCNC(=O)OC)c1ccccc1)C1CCN(CCc2ccccc2)CC1.
What is the InChIKey of methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate?
The InChIKey is LKLPMUQKYRGIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O4/c1-3-33(38)37(30-20-24-36(25-21-30)23-19-27-12-6-4-7-13-27)26-29-16-10-11-17-31(29)41-32(18-22-35-34(39)40-2)28-14-8-5-9-15-28/h4-17,30,32H,3,18-26H2,1-2H3,(H,35,39).
What are the key properties of methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate?
methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate has a molecular weight of 557.74 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-phenyl-3-[2-[[[1-(2-phenylethyl)piperidin-4-yl]-propanoylamino]methyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 146308673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).