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

C37H49N3O3S — CID 3011723

IUPACN-[1-[3-(1-benzylpiperidin-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(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C37H49N3O3S/c1-3-40(37(41)28-30-14-16-35(17-15-30)44(2,42)43)34-20-25-38(26-21-34)27-22-36(32-12-8-5-9-13-32)33-18-23-39(24-19-33)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3
InChIKeyQITNIAPXIUPAEO-UHFFFAOYSA-N
MW615.88 g/mol
LogP6.03
Rot. Bonds12

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

N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 3011723) has the molecular formula C37H49N3O3S and a molecular weight of 615.88 g/mol. Its IUPAC name is N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide
PubChem CID3011723
Molecular FormulaC37H49N3O3S
Molecular Weight615.88 g/mol
Exact Mass615.35
IUPAC NameN-[1-[3-(1-benzylpiperidin-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(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C37H49N3O3S/c1-3-40(37(41)28-30-14-16-35(17-15-30)44(2,42)43)34-20-25-38(26-21-34)27-22-36(32-12-8-5-9-13-32)33-18-23-39(24-19-33)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3
InChIKeyQITNIAPXIUPAEO-UHFFFAOYSA-N
XLogP6.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.88
LogP ≤ 56.03
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-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide (CID 3011723) is N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-[1-[3-(1-benzylpiperidin-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(Cc3ccccc3)CC2)CC1.
What is the InChIKey of N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is QITNIAPXIUPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O3S/c1-3-40(37(41)28-30-14-16-35(17-15-30)44(2,42)43)34-20-25-38(26-21-34)27-22-36(32-12-8-5-9-13-32)33-18-23-39(24-19-33)29-31-10-6-4-7-11-31/h4-17,33-34,36H,3,18-29H2,1-2H3.
What are the key properties of N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide?
N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 615.88 g/mol, XLogP of 6.03, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(1-benzylpiperidin-4-yl)-3-phenylpropyl]piperidin-4-yl]-N-ethyl-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 3011723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).