2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

C21H25Cl2N3O2 — CID 11350705

IUPAC2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H25Cl2N3O2/c1-25(21(28)12-24-16-7-8-18(22)19(23)11-16)20(15-5-3-2-4-6-15)14-26-10-9-17(27)13-26/h2-8,11,17,20,24,27H,9-10,12-14H2,1H3/t17-,20+/m0/s1
InChIKeyKZHXTQLIQQXDLK-FXAWDEMLSA-N
MW422.36 g/mol
LogP3.67
Rot. Bonds7

About 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide

2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (PubChem CID 11350705) has the molecular formula C21H25Cl2N3O2 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
PubChem CID11350705
Molecular FormulaC21H25Cl2N3O2
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide
SMILESCN(C(=O)CNc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1
InChIInChI=1S/C21H25Cl2N3O2/c1-25(21(28)12-24-16-7-8-18(22)19(23)11-16)20(15-5-3-2-4-6-15)14-26-10-9-17(27)13-26/h2-8,11,17,20,24,27H,9-10,12-14H2,1H3/t17-,20+/m0/s1
InChIKeyKZHXTQLIQQXDLK-FXAWDEMLSA-N
XLogP3.67
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2-(phenylamino)acetamide
CID 11256722
2-(3,4-dichloro-N-methylanilino)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-ylethyl)acetamide
CID 44561123
(S)-2-((3,4-dichlorophenyl)(methyl)amino)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide
CID 44561156
2-(3,4-dichloroanilino)-1-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44448359
2-[3,4-dichloro-N-(2-methoxyethyl)anilino]-1-[3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 44449171
1-[(2S)-1-[2-(4-chlorophenyl)ethylamino]-1-oxohexan-2-yl]-N-(3,4-dichlorophenyl)-5-oxopyrrolidine-2-carboxamide
CID 44536095
(R)-2-((3,4-dichlorophenyl)(methyl)amino)-N-methyl-N-(1-phenyl-2-(pyrrolidin-1-yl)ethyl)acetamide
CID 44593421
N-[2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]-2-phenylacetamide
CID 7999091
N-(3,4-dichlorophenyl)-N-[2-oxo-2-[(2R,3R)-3-phenyl-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethyl]acetamide
CID 44448337
N-(3,4-dichlorophenyl)-2-[[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylamino]acetamide
CID 4824835
2-[3-(benzylamino)-2-oxo-1-pyridinyl]-N-(3,4-dichlorophenyl)acetamide
CID 127028420
N-(2,3-dichlorophenyl)-N'-(1-phenylethyl)oxamide
CID 2916599

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The IUPAC name of 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide (CID 11350705) is 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide.
What is the SMILES notation for 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The canonical SMILES for 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is CN(C(=O)CNc1ccc(Cl)c(Cl)c1)[C@H](CN1CC[C@H](O)C1)c1ccccc1.
What is the InChIKey of 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
The InChIKey is KZHXTQLIQQXDLK-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H25Cl2N3O2/c1-25(21(28)12-24-16-7-8-18(22)19(23)11-16)20(15-5-3-2-4-6-15)14-26-10-9-17(27)13-26/h2-8,11,17,20,24,27H,9-10,12-14H2,1H3/t17-,20+/m0/s1.
What are the key properties of 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide?
2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide has a molecular weight of 422.36 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichloroanilino)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N-methylacetamide is sourced from PubChem (CID 11350705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).