2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

C22H26Cl2N2O2 — CID 125042477

IUPAC2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESC[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)COc3ccc(Cl)cc3Cl)cc2)C1
InChIInChI=1S/C22H26Cl2N2O2/c1-15-4-3-11-26(13-15)19-8-5-17(6-9-19)16(2)25-22(27)14-28-21-10-7-18(23)12-20(21)24/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,25,27)/t15-,16+/m0/s1
InChIKeyFLFPIMIKAQFLJH-JKSUJKDBSA-N
MW421.37 g/mol
LogP5.49
Rot. Bonds6

About 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide

2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (PubChem CID 125042477) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
PubChem CID125042477
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC Name2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
SMILESC[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)COc3ccc(Cl)cc3Cl)cc2)C1
InChIInChI=1S/C22H26Cl2N2O2/c1-15-4-3-11-26(13-15)19-8-5-17(6-9-19)16(2)25-22(27)14-28-21-10-7-18(23)12-20(21)24/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,25,27)/t15-,16+/m0/s1
InChIKeyFLFPIMIKAQFLJH-JKSUJKDBSA-N
XLogP5.49
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.37
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[(1S)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 99994549
2,4-dichloro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 132659437
2-(3-methylphenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125042786
2-(4-ethylphenoxy)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132657062
2-[N-(benzenesulfonyl)-2,4-dichloroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 43893386
4-chloro-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]benzamide
CID 125042505
4-chloro-2-fluoro-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]benzamide
CID 133219418
3-(3,4-dichlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]propanamide
CID 133220736
2-(4-chlorophenoxy)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 99993525
2-(4-chlorophenoxy)-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]acetamide
CID 132658442
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
4-(4-chlorophenyl)sulfanyl-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]butanamide
CID 125042875

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The IUPAC name of 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide (CID 125042477) is 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)COc3ccc(Cl)cc3Cl)cc2)C1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
The InChIKey is FLFPIMIKAQFLJH-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2/c1-15-4-3-11-26(13-15)19-8-5-17(6-9-19)16(2)25-22(27)14-28-21-10-7-18(23)12-20(21)24/h5-10,12,15-16H,3-4,11,13-14H2,1-2H3,(H,25,27)/t15-,16+/m0/s1.
What are the key properties of 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide?
2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide has a molecular weight of 421.37 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide is sourced from PubChem (CID 125042477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).