N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide

C20H33N3O3S — CID 55683504

IUPACN-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCCc2ccc(N(C)C)cc2)C1
InChIInChI=1S/C20H33N3O3S/c1-4-15-27(25,26)23-14-6-8-18(16-23)20(24)21-13-5-7-17-9-11-19(12-10-17)22(2)3/h9-12,18H,4-8,13-16H2,1-3H3,(H,21,24)
InChIKeyMZEHTOCXNUMKFO-UHFFFAOYSA-N
MW395.57 g/mol
LogP2.25
Rot. Bonds9

About N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide

N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 55683504) has the molecular formula C20H33N3O3S and a molecular weight of 395.57 g/mol. Its IUPAC name is N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID55683504
Molecular FormulaC20H33N3O3S
Molecular Weight395.57 g/mol
Exact Mass395.22
IUPAC NameN-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCCc2ccc(N(C)C)cc2)C1
InChIInChI=1S/C20H33N3O3S/c1-4-15-27(25,26)23-14-6-8-18(16-23)20(24)21-13-5-7-17-9-11-19(12-10-17)22(2)3/h9-12,18H,4-8,13-16H2,1-3H3,(H,21,24)
InChIKeyMZEHTOCXNUMKFO-UHFFFAOYSA-N
XLogP2.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.57
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-[2-(4-chlorophenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 51393659
(3S)-N-butyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30382241
N-[3-(N-methylanilino)propyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 3242399
(3R)-N-[3-(4-methylphenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30394720
(3R)-N-heptyl-1-propylsulfonylpiperidine-3-carboxamide
CID 98365618
(3S)-N-heptyl-1-propylsulfonylpiperidine-3-carboxamide
CID 98365619
N-[2-(dimethylamino)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
CID 4054664
(3R)-N-[3-(4-fluorophenyl)propyl]-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 28632952
1-ethylsulfonyl-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 132660565
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 86889050
(3S)-1-(3-phenylpropylsulfonyl)-N-[3-(4-propan-2-yloxyphenyl)propyl]piperidine-3-carboxamide
CID 92646552

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 55683504) is N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCCC(C(=O)NCCCc2ccc(N(C)C)cc2)C1.
What is the InChIKey of N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is MZEHTOCXNUMKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O3S/c1-4-15-27(25,26)23-14-6-8-18(16-23)20(24)21-13-5-7-17-9-11-19(12-10-17)22(2)3/h9-12,18H,4-8,13-16H2,1-3H3,(H,21,24).
What are the key properties of N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide?
N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 395.57 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(dimethylamino)phenyl]propyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55683504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).