(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide

C21H23Cl3N2O2 — CID 40836957

IUPAC(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2Cl)CC1
InChIInChI=1S/C21H23Cl3N2O2/c1-13-7-9-26(10-8-13)19-5-4-16(12-17(19)23)25-21(27)14(2)28-20-6-3-15(22)11-18(20)24/h3-6,11-14H,7-10H2,1-2H3,(H,25,27)/t14-/m1/s1
InChIKeyQUEMSABDRCILCY-CQSZACIVSA-N
MW441.79 g/mol
LogP6.29
Rot. Bonds5

About (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide

(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide (PubChem CID 40836957) has the molecular formula C21H23Cl3N2O2 and a molecular weight of 441.79 g/mol. Its IUPAC name is (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide.

Molecular Properties

Compound Name(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
PubChem CID40836957
Molecular FormulaC21H23Cl3N2O2
Molecular Weight441.79 g/mol
Exact Mass440.08
IUPAC Name(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
SMILESCC1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2Cl)CC1
InChIInChI=1S/C21H23Cl3N2O2/c1-13-7-9-26(10-8-13)19-5-4-16(12-17(19)23)25-21(27)14(2)28-20-6-3-15(22)11-18(20)24/h3-6,11-14H,7-10H2,1-2H3,(H,25,27)/t14-/m1/s1
InChIKeyQUEMSABDRCILCY-CQSZACIVSA-N
XLogP6.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.79
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[3-chloro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 124542404
2-chloro-4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]benzoic acid
CID 28677019
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932
2-(2,4-dichlorophenoxy)-N-(3-nitro-4-piperazin-1-ylphenyl)propanamide
CID 43831138
(2S)-2-(2,4-dichlorophenoxy)-N-[4-[(2R)-2-methylpiperidin-1-yl]phenyl]propanamide
CID 124835798
(2R)-2-(2,4-dichlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 1293927
(2R)-N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 1093478
(2S)-2-(2,4-dichlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 909534
(2R)-2-(2,4-dichlorophenoxy)-N-(4-propan-2-ylphenyl)propanamide
CID 1335441
N-(4-bromophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 2725599
(2R)-2-(2,4-dichlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 7723467

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The IUPAC name of (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide (CID 40836957) is (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide.
What is the SMILES notation for (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The canonical SMILES for (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide is CC1CCN(c2ccc(NC(=O)[C@@H](C)Oc3ccc(Cl)cc3Cl)cc2Cl)CC1.
What is the InChIKey of (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide?
The InChIKey is QUEMSABDRCILCY-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23Cl3N2O2/c1-13-7-9-26(10-8-13)19-5-4-16(12-17(19)23)25-21(27)14(2)28-20-6-3-15(22)11-18(20)24/h3-6,11-14H,7-10H2,1-2H3,(H,25,27)/t14-/m1/s1.
What are the key properties of (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide?
(2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide has a molecular weight of 441.79 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-chloro-4-(4-methylpiperidin-1-yl)phenyl]-2-(2,4-dichlorophenoxy)propanamide is sourced from PubChem (CID 40836957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).