N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide

C21H35N3O3S — CID 3235905

IUPACN-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCCCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1
InChIInChI=1S/C21H35N3O3S/c1-3-5-15-23(20-10-7-6-8-11-20)16-9-14-22-21(25)19-12-17-24(18-13-19)28(26,27)4-2/h6-8,10-11,19H,3-5,9,12-18H2,1-2H3,(H,22,25)
InChIKeyNFJXWYGQIXEEEV-UHFFFAOYSA-N
MW409.60 g/mol
LogP2.86
Rot. Bonds11

About N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide

N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide (PubChem CID 3235905) has the molecular formula C21H35N3O3S and a molecular weight of 409.60 g/mol. Its IUPAC name is N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
PubChem CID3235905
Molecular FormulaC21H35N3O3S
Molecular Weight409.60 g/mol
Exact Mass409.24
IUPAC NameN-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide
SMILESCCCCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1
InChIInChI=1S/C21H35N3O3S/c1-3-5-15-23(20-10-7-6-8-11-20)16-9-14-22-21(25)19-12-17-24(18-13-19)28(26,27)4-2/h6-8,10-11,19H,3-5,9,12-18H2,1-2H3,(H,22,25)
InChIKeyNFJXWYGQIXEEEV-UHFFFAOYSA-N
XLogP2.86
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide (CID 3235905) is N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide is CCCCN(CCCNC(=O)C1CCN(S(=O)(=O)CC)CC1)c1ccccc1.
What is the InChIKey of N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
The InChIKey is NFJXWYGQIXEEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O3S/c1-3-5-15-23(20-10-7-6-8-11-20)16-9-14-22-21(25)19-12-17-24(18-13-19)28(26,27)4-2/h6-8,10-11,19H,3-5,9,12-18H2,1-2H3,(H,22,25).
What are the key properties of N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide?
N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide has a molecular weight of 409.60 g/mol, XLogP of 2.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butylanilino)propyl]-1-ethylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3235905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).