(2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide

C18H26BrClN2O2 — CID 94150133

IUPAC(2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide
SMILESCC(C)CN1CCC(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C18H26BrClN2O2/c1-12(2)11-22-8-6-15(7-9-22)21-18(23)13(3)24-17-5-4-14(20)10-16(17)19/h4-5,10,12-13,15H,6-9,11H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyWMNAIFIZYWSPJN-ZDUSSCGKSA-N
MW417.78 g/mol
LogP4.11
Rot. Bonds6

About (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide

(2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide (PubChem CID 94150133) has the molecular formula C18H26BrClN2O2 and a molecular weight of 417.78 g/mol. Its IUPAC name is (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide
PubChem CID94150133
Molecular FormulaC18H26BrClN2O2
Molecular Weight417.78 g/mol
Exact Mass416.09
IUPAC Name(2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide
SMILESCC(C)CN1CCC(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)CC1
InChIInChI=1S/C18H26BrClN2O2/c1-12(2)11-22-8-6-15(7-9-22)21-18(23)13(3)24-17-5-4-14(20)10-16(17)19/h4-5,10,12-13,15H,6-9,11H2,1-3H3,(H,21,23)/t13-/m0/s1
InChIKeyWMNAIFIZYWSPJN-ZDUSSCGKSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.78
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-2-(4-chloro-2-methylphenoxy)propanamide
CID 46539519
2-(2-bromo-4-chlorophenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 42885093
(2R)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898786
(2S)-N-cyclopropyl-2-(2,4-dichlorophenoxy)propanamide
CID 898785
2-[3-(hydroxymethyl)phenoxy]-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide
CID 109388973
4-[2-(2-bromo-4-chlorophenoxy)propanoylamino]-N-cyclopropylbenzamide
CID 42944501
(2R)-2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylpropanamide
CID 40773106
2-(2-bromophenoxy)-N-(1-propylpiperidin-4-yl)propanamide
CID 17250210
2-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-N-cyclopentylpropanamide
CID 78933522
N'-[2-(2-bromo-4-chlorophenoxy)propanoyl]butanehydrazide
CID 17340339
2-[2-(2-aminoethyl)-4-chlorophenoxy]-N-cyclopentylpropanamide
CID 60905070
(2R)-2-(2,3-dichlorophenoxy)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]propanamide
CID 52534478

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide?
The IUPAC name of (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide (CID 94150133) is (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide?
The canonical SMILES for (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide is CC(C)CN1CCC(NC(=O)[C@H](C)Oc2ccc(Cl)cc2Br)CC1.
What is the InChIKey of (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide?
The InChIKey is WMNAIFIZYWSPJN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26BrClN2O2/c1-12(2)11-22-8-6-15(7-9-22)21-18(23)13(3)24-17-5-4-14(20)10-16(17)19/h4-5,10,12-13,15H,6-9,11H2,1-3H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide?
(2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide has a molecular weight of 417.78 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-bromo-4-chlorophenoxy)-N-[1-(2-methylpropyl)piperidin-4-yl]propanamide is sourced from PubChem (CID 94150133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).