N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

C31H45N3O3S — CID 3011725

IUPACN-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(C)CC2)CC1
InChIInChI=1S/C31H45N3O3S/c1-4-34(31(35)24-25-10-12-29(13-11-25)38(3,36)37)28-16-21-33(22-17-28)23-18-30(26-8-6-5-7-9-26)27-14-19-32(2)20-15-27/h5-13,27-28,30H,4,14-24H2,1-3H3
InChIKeyXWKXPLPDTIDFPV-UHFFFAOYSA-N
MW539.79 g/mol
LogP4.46
Rot. Bonds10

About N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 3011725) has the molecular formula C31H45N3O3S and a molecular weight of 539.79 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID3011725
Molecular FormulaC31H45N3O3S
Molecular Weight539.79 g/mol
Exact Mass539.32
IUPAC NameN-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(C)CC2)CC1
InChIInChI=1S/C31H45N3O3S/c1-4-34(31(35)24-25-10-12-29(13-11-25)38(3,36)37)28-16-21-33(22-17-28)23-18-30(26-8-6-5-7-9-26)27-14-19-32(2)20-15-27/h5-13,27-28,30H,4,14-24H2,1-3H3
InChIKeyXWKXPLPDTIDFPV-UHFFFAOYSA-N
XLogP4.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.79
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 3011725) is N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(C)CC2)CC1.
What is the InChIKey of N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is XWKXPLPDTIDFPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O3S/c1-4-34(31(35)24-25-10-12-29(13-11-25)38(3,36)37)28-16-21-33(22-17-28)23-18-30(26-8-6-5-7-9-26)27-14-19-32(2)20-15-27/h5-13,27-28,30H,4,14-24H2,1-3H3.
What are the key properties of N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 539.79 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[3-(1-methylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 3011725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).