N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide

C21H35N3O3S — CID 3241674

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide
SMILESCCCS(=O)(=O)N1CCC(C(=O)NCCCN(CC)c2cccc(C)c2)CC1
InChIInChI=1S/C21H35N3O3S/c1-4-16-28(26,27)24-14-10-19(11-15-24)21(25)22-12-7-13-23(5-2)20-9-6-8-18(3)17-20/h6,8-9,17,19H,4-5,7,10-16H2,1-3H3,(H,22,25)
InChIKeyZQGYVKHENGXBQH-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.78
Rot. Bonds10

About N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide

N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide (PubChem CID 3241674) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide
PubChem CID3241674
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide
SMILESCCCS(=O)(=O)N1CCC(C(=O)NCCCN(CC)c2cccc(C)c2)CC1
InChIInChI=1S/C21H35N3O3S/c1-4-16-28(26,27)24-14-10-19(11-15-24)21(25)22-12-7-13-23(5-2)20-9-6-8-18(3)17-20/h6,8-9,17,19H,4-5,7,10-16H2,1-3H3,(H,22,25)
InChIKeyZQGYVKHENGXBQH-UHFFFAOYSA-N
XLogP2.78
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide (CID 3241674) is N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide is CCCS(=O)(=O)N1CCC(C(=O)NCCCN(CC)c2cccc(C)c2)CC1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZQGYVKHENGXBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-4-16-28(26,27)24-14-10-19(11-15-24)21(25)22-12-7-13-23(5-2)20-9-6-8-18(3)17-20/h6,8-9,17,19H,4-5,7,10-16H2,1-3H3,(H,22,25).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide has a molecular weight of 409.60 g/mol, XLogP of 2.78, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-1-propylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3241674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).