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

C22H36N4O4S — CID 3243553

IUPACN-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide
SMILESCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1cccc(C)c1
InChIInChI=1S/C22H36N4O4S/c1-3-24(21-7-4-6-19(2)18-21)11-5-10-23-22(27)20-8-12-25(13-9-20)31(28,29)26-14-16-30-17-15-26/h4,6-7,18,20H,3,5,8-17H2,1-2H3,(H,23,27)
InChIKeyBVHXWPADPPSRTE-UHFFFAOYSA-N
MW452.62 g/mol
LogP1.62
Rot. Bonds9

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

N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide (PubChem CID 3243553) has the molecular formula C22H36N4O4S and a molecular weight of 452.62 g/mol. Its IUPAC name is N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide
PubChem CID3243553
Molecular FormulaC22H36N4O4S
Molecular Weight452.62 g/mol
Exact Mass452.25
IUPAC NameN-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide
SMILESCCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1cccc(C)c1
InChIInChI=1S/C22H36N4O4S/c1-3-24(21-7-4-6-19(2)18-21)11-5-10-23-22(27)20-8-12-25(13-9-20)31(28,29)26-14-16-30-17-15-26/h4,6-7,18,20H,3,5,8-17H2,1-2H3,(H,23,27)
InChIKeyBVHXWPADPPSRTE-UHFFFAOYSA-N
XLogP1.62
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-morpholin-4-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide (CID 3243553) is N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide is CCN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)c1cccc(C)c1.
What is the InChIKey of N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is BVHXWPADPPSRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O4S/c1-3-24(21-7-4-6-19(2)18-21)11-5-10-23-22(27)20-8-12-25(13-9-20)31(28,29)26-14-16-30-17-15-26/h4,6-7,18,20H,3,5,8-17H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide?
N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-ethyl-3-methylanilino)propyl]-1-morpholin-4-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3243553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).