(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide

C22H33Cl2N3O2 — CID 95784079

IUPAC(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N1CCC(OCCN2CCCC2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H33Cl2N3O2/c1-16(20-6-5-18(23)15-21(20)24)25-22(28)17(2)27-11-7-19(8-12-27)29-14-13-26-9-3-4-10-26/h5-6,15-17,19H,3-4,7-14H2,1-2H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyYADUISYPQPXAMR-SJORKVTESA-N
MW442.43 g/mol
LogP4.14
Rot. Bonds8

About (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide

(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide (PubChem CID 95784079) has the molecular formula C22H33Cl2N3O2 and a molecular weight of 442.43 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide
PubChem CID95784079
Molecular FormulaC22H33Cl2N3O2
Molecular Weight442.43 g/mol
Exact Mass441.19
IUPAC Name(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide
SMILESC[C@@H](NC(=O)[C@H](C)N1CCC(OCCN2CCCC2)CC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C22H33Cl2N3O2/c1-16(20-6-5-18(23)15-21(20)24)25-22(28)17(2)27-11-7-19(8-12-27)29-14-13-26-9-3-4-10-26/h5-6,15-17,19H,3-4,7-14H2,1-2H3,(H,25,28)/t16-,17+/m1/s1
InChIKeyYADUISYPQPXAMR-SJORKVTESA-N
XLogP4.14
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-pentan-3-yl-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide
CID 95784085
N-[1-(2,4-dichlorophenyl)ethyl]-2-piperazin-1-ylpropanamide
CID 43130681
(2R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-[4-(2-morpholin-4-ylethoxy)piperidin-1-yl]propanamide
CID 96522482
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894515
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-piperidin-1-ylacetamide
CID 8894518
2-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 85009172
N-(2-cyclopentyloxyethyl)-1-(2,4-dichlorophenyl)ethanamine
CID 63824765
1-[1-(2,4-dichlorophenyl)ethyl]-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111059818
ethyl (3R)-1-[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl]piperidine-3-carboxylate
CID 8532308
2-acetamido-N-[1-(2,4-dichlorophenyl)ethyl]propanamide
CID 78772971
ethyl 1-[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl]piperidine-4-carboxylate
CID 51170749
[1-[1-(2,4-dichlorophenyl)ethylamino]-1-oxopropan-2-yl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 46609676

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide (CID 95784079) is (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide is C[C@@H](NC(=O)[C@H](C)N1CCC(OCCN2CCCC2)CC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide?
The InChIKey is YADUISYPQPXAMR-SJORKVTESA-N. The full InChI is InChI=1S/C22H33Cl2N3O2/c1-16(20-6-5-18(23)15-21(20)24)25-22(28)17(2)27-11-7-19(8-12-27)29-14-13-26-9-3-4-10-26/h5-6,15-17,19H,3-4,7-14H2,1-2H3,(H,25,28)/t16-,17+/m1/s1.
What are the key properties of (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide?
(2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide has a molecular weight of 442.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-[4-(2-pyrrolidin-1-ylethoxy)piperidin-1-yl]propanamide is sourced from PubChem (CID 95784079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).