N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid

C21H28N2O4S — CID 159100638

IUPACN-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid
SMILESCC(=O)N(C)C1(c2ccccc2)CCNCC1.O=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C14H20N2O.C7H8O3S/c1-12(17)16(2)14(8-10-15-11-9-14)13-6-4-3-5-7-13;8-11(9,10)6-7-4-2-1-3-5-7/h3-7,15H,8-11H2,1-2H3;1-5H,6H2,(H,8,9,10)
InChIKeyKDFQMKGXWLLVRY-UHFFFAOYSA-N
MW404.53 g/mol
LogP2.82
Rot. Bonds4

About N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid

N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid (PubChem CID 159100638) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid.

Molecular Properties

Compound NameN-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid
PubChem CID159100638
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC NameN-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid
SMILESCC(=O)N(C)C1(c2ccccc2)CCNCC1.O=S(=O)(O)Cc1ccccc1
InChIInChI=1S/C14H20N2O.C7H8O3S/c1-12(17)16(2)14(8-10-15-11-9-14)13-6-4-3-5-7-13;8-11(9,10)6-7-4-2-1-3-5-7/h3-7,15H,8-11H2,1-2H3;1-5H,6H2,(H,8,9,10)
InChIKeyKDFQMKGXWLLVRY-UHFFFAOYSA-N
XLogP2.82
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

alumane;phenylmethanesulfonic acid
CID 174435213
phenylmethanesulfonic acid;phosphane
CID 173374603
2-methylprop-2-enoic acid;phenylmethanesulfonic acid
CID 160804699
methyl-(4-pyridin-4-ylpiperidin-4-yl)carbamic acid
CID 68632651
N-[1-(3-chlorophenyl)cyclopropyl]-N-methylacetamide
CID 146152353
2-chloro-N-methyl-N-(1-phenylcyclopropyl)acetamide
CID 166430545
N-ethylsulfonyl-4-phenylpiperidine-4-carboxamide
CID 103307088
1,1-diethyl-3-(4-phenylpiperidin-4-yl)urea;N-methyl-N-(4-phenylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 159819805
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonylamino]-N-(4-phenylpiperidin-4-yl)carbamate
CID 139535435
4-benzylpiperidine-4-carboxylic acid
CID 18365178
N,N-diethyl-4-phenylpiperidine-4-carboxamide
CID 22361711
cis-(1S,2R)-2-[[4-[acetyl(methyl)amino]-4-phenylpiperidin-1-yl]methyl]-1-(4-fluorophenyl)cyclopropane-1-carboxylic acid
CID 68766686

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid?
The IUPAC name of N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid (CID 159100638) is N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid.
What is the SMILES notation for N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid?
The canonical SMILES for N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid is CC(=O)N(C)C1(c2ccccc2)CCNCC1.O=S(=O)(O)Cc1ccccc1.
What is the InChIKey of N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid?
The InChIKey is KDFQMKGXWLLVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.C7H8O3S/c1-12(17)16(2)14(8-10-15-11-9-14)13-6-4-3-5-7-13;8-11(9,10)6-7-4-2-1-3-5-7/h3-7,15H,8-11H2,1-2H3;1-5H,6H2,(H,8,9,10).
What are the key properties of N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid?
N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid has a molecular weight of 404.53 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-phenylpiperidin-4-yl)acetamide;phenylmethanesulfonic acid is sourced from PubChem (CID 159100638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).