N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide

C31H45N3O5S — CID 46108875

IUPACN-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCCOc1ccc(C(=O)N2CCC(N(Cc3ccccc3C)C(=O)CN(CCC)S(=O)(=O)CC)CC2)cc1
InChIInChI=1S/C31H45N3O5S/c1-5-8-22-39-29-15-13-26(14-16-29)31(36)32-20-17-28(18-21-32)34(23-27-12-10-9-11-25(27)4)30(35)24-33(19-6-2)40(37,38)7-3/h9-16,28H,5-8,17-24H2,1-4H3
InChIKeyPIZKBKZVKDCPLI-UHFFFAOYSA-N
MW571.78 g/mol
LogP4.87
Rot. Bonds14

About N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide

N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 46108875) has the molecular formula C31H45N3O5S and a molecular weight of 571.78 g/mol. Its IUPAC name is N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
PubChem CID46108875
Molecular FormulaC31H45N3O5S
Molecular Weight571.78 g/mol
Exact Mass571.31
IUPAC NameN-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
SMILESCCCCOc1ccc(C(=O)N2CCC(N(Cc3ccccc3C)C(=O)CN(CCC)S(=O)(=O)CC)CC2)cc1
InChIInChI=1S/C31H45N3O5S/c1-5-8-22-39-29-15-13-26(14-16-29)31(36)32-20-17-28(18-21-32)34(23-27-12-10-9-11-25(27)4)30(35)24-33(19-6-2)40(37,38)7-3/h9-16,28H,5-8,17-24H2,1-4H3
InChIKeyPIZKBKZVKDCPLI-UHFFFAOYSA-N
XLogP4.87
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.78
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[ethylsulfonyl(propyl)amino]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46108846
2-[ethylsulfonyl(propyl)amino]-N-[1-(3-methylbutanoyl)piperidin-4-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 46108870
2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]-N-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]acetamide
CID 42880734
N-[1-(2-methylbenzoyl)piperidin-4-yl]-2-[3-methylbutyl(propylsulfonyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 46108129
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 46108957
N-(3-chlorophenyl)-4-[[2-[ethylsulfonyl(propyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]piperidine-1-carboxamide
CID 46108926
N-[(4-fluorophenyl)methyl]-N-[1-(4-methoxybenzoyl)piperidin-4-yl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108758
N-[1-(4-butylbenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(2-methoxyethyl)amino]-N-[(3-fluorophenyl)methyl]acetamide
CID 42880726
N-[1-(4-bromobenzoyl)piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[propyl(propylsulfonyl)amino]acetamide
CID 46108778
ethyl 1-(4-pentoxybenzoyl)piperidine-4-carboxylate
CID 17230839
N-(1-benzoylpiperidin-4-yl)-N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-propylamino]acetamide
CID 46107971
(4-aminopiperidin-1-yl)-(4-pentoxyphenyl)methanone
CID 92922661

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The IUPAC name of N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide (CID 46108875) is N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide.
What is the SMILES notation for N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The canonical SMILES for N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide is CCCCOc1ccc(C(=O)N2CCC(N(Cc3ccccc3C)C(=O)CN(CCC)S(=O)(=O)CC)CC2)cc1.
What is the InChIKey of N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
The InChIKey is PIZKBKZVKDCPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45N3O5S/c1-5-8-22-39-29-15-13-26(14-16-29)31(36)32-20-17-28(18-21-32)34(23-27-12-10-9-11-25(27)4)30(35)24-33(19-6-2)40(37,38)7-3/h9-16,28H,5-8,17-24H2,1-4H3.
What are the key properties of N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide?
N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 571.78 g/mol, XLogP of 4.87, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-butoxybenzoyl)piperidin-4-yl]-2-[ethylsulfonyl(propyl)amino]-N-[(2-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46108875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).