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

C32H45N3O4S — CID 18442936

IUPACN-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C32H45N3O4S/c1-4-35(32(37)24-26-10-12-30(13-11-26)40(3,38)39)29-16-19-33(20-17-29)21-18-31(27-8-6-5-7-9-27)28-14-22-34(23-15-28)25(2)36/h5-13,28-29,31H,4,14-24H2,1-3H3
InChIKeyNHZGJOFLEPXQTB-UHFFFAOYSA-N
MW567.80 g/mol
LogP4.38
Rot. Bonds10

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

N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 18442936) has the molecular formula C32H45N3O4S and a molecular weight of 567.80 g/mol. Its IUPAC name is N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID18442936
Molecular FormulaC32H45N3O4S
Molecular Weight567.80 g/mol
Exact Mass567.31
IUPAC NameN-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(C(C)=O)CC2)CC1
InChIInChI=1S/C32H45N3O4S/c1-4-35(32(37)24-26-10-12-30(13-11-26)40(3,38)39)29-16-19-33(20-17-29)21-18-31(27-8-6-5-7-9-27)28-14-22-34(23-15-28)25(2)36/h5-13,28-29,31H,4,14-24H2,1-3H3
InChIKeyNHZGJOFLEPXQTB-UHFFFAOYSA-N
XLogP4.38
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.80
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 18442936) is N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccccc2)C2CCN(C(C)=O)CC2)CC1.
What is the InChIKey of N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is NHZGJOFLEPXQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O4S/c1-4-35(32(37)24-26-10-12-30(13-11-26)40(3,38)39)29-16-19-33(20-17-29)21-18-31(27-8-6-5-7-9-27)28-14-22-34(23-15-28)25(2)36/h5-13,28-29,31H,4,14-24H2,1-3H3.
What are the key properties of N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 567.80 g/mol, XLogP of 4.38, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1-acetylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 18442936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).