2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide

C22H27Cl2N3O3 — CID 139788085

IUPAC2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide
SMILESCOCO[C@H]1CCN(C[C@H](c2ccccc2)N(N)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H27Cl2N3O3/c1-29-15-30-18-9-10-26(13-18)14-21(17-5-3-2-4-6-17)27(25)22(28)12-16-7-8-19(23)20(24)11-16/h2-8,11,18,21H,9-10,12-15,25H2,1H3/t18-,21+/m0/s1
InChIKeyKTRCTGXFEIMHSI-GHTZIAJQSA-N
MW452.38 g/mol
LogP3.67
Rot. Bonds9

About 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide

2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide (PubChem CID 139788085) has the molecular formula C22H27Cl2N3O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide
PubChem CID139788085
Molecular FormulaC22H27Cl2N3O3
Molecular Weight452.38 g/mol
Exact Mass451.14
IUPAC Name2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide
SMILESCOCO[C@H]1CCN(C[C@H](c2ccccc2)N(N)C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C22H27Cl2N3O3/c1-29-15-30-18-9-10-26(13-18)14-21(17-5-3-2-4-6-17)27(25)22(28)12-16-7-8-19(23)20(24)11-16/h2-8,11,18,21H,9-10,12-15,25H2,1H3/t18-,21+/m0/s1
InChIKeyKTRCTGXFEIMHSI-GHTZIAJQSA-N
XLogP3.67
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]oxyacetic acid;hydrochloride
CID 162306507
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl] methanesulfonate
CID 121348107
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylethyl]-N'-methylacetohydrazide
CID 139788084
[1-[2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]carbamic acid
CID 121348059
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
N-[(1S)-2-[(3S)-3-azidopyrrolidin-1-yl]-1-phenylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 121348073
2-[3-[(3S)-1-[(2S)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-phenylethyl]pyrrolidin-3-yl]propoxy]acetic acid
CID 159839139
N-(3-chloropropyl)-2-[[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]benzamide
CID 70202118
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-[(3S)-3-[2-(2-propoxyethoxy)ethylamino]pyrrolidin-1-yl]ethyl]acetamide
CID 163856540
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
6-[[2-[3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]-methylamino]-N-propylpyridine-3-carboxamide
CID 18359001

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide (CID 139788085) is 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide is COCO[C@H]1CCN(C[C@H](c2ccccc2)N(N)C(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide?
The InChIKey is KTRCTGXFEIMHSI-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H27Cl2N3O3/c1-29-15-30-18-9-10-26(13-18)14-21(17-5-3-2-4-6-17)27(25)22(28)12-16-7-8-19(23)20(24)11-16/h2-8,11,18,21H,9-10,12-15,25H2,1H3/t18-,21+/m0/s1.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide?
2-(3,4-dichlorophenyl)-N-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide has a molecular weight of 452.38 g/mol, XLogP of 3.67, 9 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-[(1S)-2-[(3S)-3-(methoxymethoxy)pyrrolidin-1-yl]-1-phenylethyl]acetohydrazide is sourced from PubChem (CID 139788085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).