2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide

C28H39Cl2N3O3 — CID 163856540

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
SMILESCCCOCCOCCN[C@H]1CCN(C[C@H](c2ccccc2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H39Cl2N3O3/c1-3-14-35-16-17-36-15-12-31-24-11-13-33(20-24)21-27(23-7-5-4-6-8-23)32(2)28(34)19-22-9-10-25(29)26(30)18-22/h4-10,18,24,27,31H,3,11-17,19-21H2,1-2H3/t24-,27+/m0/s1
InChIKeyOMSKBZPJIJUDPI-RPLLCQBOSA-N
MW536.54 g/mol
LogP4.84
Rot. Bonds15

About 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide (PubChem CID 163856540) has the molecular formula C28H39Cl2N3O3 and a molecular weight of 536.54 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
PubChem CID163856540
Molecular FormulaC28H39Cl2N3O3
Molecular Weight536.54 g/mol
Exact Mass535.24
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
SMILESCCCOCCOCCN[C@H]1CCN(C[C@H](c2ccccc2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C28H39Cl2N3O3/c1-3-14-35-16-17-36-15-12-31-24-11-13-33(20-24)21-27(23-7-5-4-6-8-23)32(2)28(34)19-22-9-10-25(29)26(30)18-22/h4-10,18,24,27,31H,3,11-17,19-21H2,1-2H3/t24-,27+/m0/s1
InChIKeyOMSKBZPJIJUDPI-RPLLCQBOSA-N
XLogP4.84
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-[2-(trifluoromethoxy)ethoxy]ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 121447783
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059
2-[2-(2-methoxyethoxy)ethoxy]ethyl N-[1-[2-[[2-(4-chloro-3-methylphenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]carbamate
CID 144767930
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
CID 159839139
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
N-[2-[3-(carbamoylamino)pyrrolidin-1-yl]-1-pyridin-2-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 70366042
2-(3,4-dichlorophenyl)-N-[1-[4-(2-hydroxyethoxy)phenyl]-2-(3-hydroxypyrrolidin-1-yl)ethyl]-N-methylacetamide
CID 123155150
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
2-(3,4-dichlorophenyl)-N-[(1S)-1-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 121348084

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide (CID 163856540) is 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide is CCCOCCOCCN[C@H]1CCN(C[C@H](c2ccccc2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is OMSKBZPJIJUDPI-RPLLCQBOSA-N. The full InChI is InChI=1S/C28H39Cl2N3O3/c1-3-14-35-16-17-36-15-12-31-24-11-13-33(20-24)21-27(23-7-5-4-6-8-23)32(2)28(34)19-22-9-10-25(29)26(30)18-22/h4-10,18,24,27,31H,3,11-17,19-21H2,1-2H3/t24-,27+/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide?
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 536.54 g/mol, XLogP of 4.84, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 163856540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).