N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide

C33H42N2O4S — CID 91111367

IUPACN-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide
SMILESCCOc1cc(CC)ccc1C1CCN(CCCCNC(=O)c2ccccc2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C33H42N2O4S/c1-4-25-12-17-30(32(24-25)39-5-2)27-18-22-35(23-19-27)21-9-8-20-34-33(36)31-11-7-6-10-29(31)26-13-15-28(16-14-26)40(3,37)38/h6-7,10-17,24,27H,4-5,8-9,18-23H2,1-3H3,(H,34,36)
InChIKeyWTBBIYPNIBNMGI-UHFFFAOYSA-N
MW562.78 g/mol
LogP6.11
Rot. Bonds12

About N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide

N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide (PubChem CID 91111367) has the molecular formula C33H42N2O4S and a molecular weight of 562.78 g/mol. Its IUPAC name is N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide
PubChem CID91111367
Molecular FormulaC33H42N2O4S
Molecular Weight562.78 g/mol
Exact Mass562.29
IUPAC NameN-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide
SMILESCCOc1cc(CC)ccc1C1CCN(CCCCNC(=O)c2ccccc2-c2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C33H42N2O4S/c1-4-25-12-17-30(32(24-25)39-5-2)27-18-22-35(23-19-27)21-9-8-20-34-33(36)31-11-7-6-10-29(31)26-13-15-28(16-14-26)40(3,37)38/h6-7,10-17,24,27H,4-5,8-9,18-23H2,1-3H3,(H,34,36)
InChIKeyWTBBIYPNIBNMGI-UHFFFAOYSA-N
XLogP6.11
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 56.11
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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Related Compounds

N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 44532847
4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide
CID 44532853
4-(4-cyanophenyl)-N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]benzamide;hydrochloride
CID 44532852
2-ethoxy-N-[3-[4-[3-[(2-ethoxybenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 2932757
2-ethoxy-N-(7-pyrrolidin-1-ylheptyl)benzamide
CID 47074532
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 10210186
4-chloro-2-ethoxy-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzamide
CID 110007287
2-(cyclopropylmethoxy)-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzamide
CID 111433871
2-ethoxy-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]benzamide
CID 42224182
2-methyl-5-methylsulfonyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55931172
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111387033

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide?
The IUPAC name of N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide (CID 91111367) is N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide.
What is the SMILES notation for N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide?
The canonical SMILES for N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide is CCOc1cc(CC)ccc1C1CCN(CCCCNC(=O)c2ccccc2-c2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide?
The InChIKey is WTBBIYPNIBNMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4S/c1-4-25-12-17-30(32(24-25)39-5-2)27-18-22-35(23-19-27)21-9-8-20-34-33(36)31-11-7-6-10-29(31)26-13-15-28(16-14-26)40(3,37)38/h6-7,10-17,24,27H,4-5,8-9,18-23H2,1-3H3,(H,34,36).
What are the key properties of N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide?
N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide has a molecular weight of 562.78 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide is sourced from PubChem (CID 91111367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).