(2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile

C20H23Cl2N3O — CID 15123223

IUPAC(2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile
SMILESN#C/C=C1/CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H23Cl2N3O/c21-18-5-4-16(11-19(18)22)12-20(26)25-9-2-1-3-17(25)14-24-10-7-15(13-24)6-8-23/h4-6,11,17H,1-3,7,9-10,12-14H2/b15-6-
InChIKeyWKJMMBKITNREGG-UUASQNMZSA-N
MW392.33 g/mol
LogP4.07
Rot. Bonds4

About (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile

(2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile (PubChem CID 15123223) has the molecular formula C20H23Cl2N3O and a molecular weight of 392.33 g/mol. Its IUPAC name is (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile
PubChem CID15123223
Molecular FormulaC20H23Cl2N3O
Molecular Weight392.33 g/mol
Exact Mass391.12
IUPAC Name(2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile
SMILESN#C/C=C1/CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H23Cl2N3O/c21-18-5-4-16(11-19(18)22)12-20(26)25-9-2-1-3-17(25)14-24-10-7-15(13-24)6-8-23/h4-6,11,17H,1-3,7,9-10,12-14H2/b15-6-
InChIKeyWKJMMBKITNREGG-UUASQNMZSA-N
XLogP4.07
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rel-3,4-Dichloro-N-methyl-N-((1R,2R)-2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 3036289
3,4-Dichloro-N-methyl-N-(2-(1-pyrrolidinyl)cyclohexyl)benzeneacetamide
CID 5619
4-((3,4-Dichlorophenyl)acetyl)-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylic acid methyl ester
CID 3505
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]acetamide
CID 3082718
GR-103545
CID 6603856
2-(3,4-dichlorophenyl)-N-methyl-N-[(1S,2S)-2-(1-pyrrolidinyl)cyclohexyl]acetamide
CID 6604724
GR 94839
CID 131626
Lpk-26
CID 10043746
BRL 52537 hydrochloride
CID 11315337
1-[(3S)-4-[2-(3,4-dichlorophenyl)acetyl]-3-[(1S)-1-pyrrolidin-1-ylethyl]piperazin-1-yl]propan-1-one
CID 10342393
(S)-methyl 4-(2-(3,4-dichlorophenyl)acetyl)-3-((S)-1-(pyrrolidin-1-yl)ethyl)piperazine-1-carboxylate
CID 11069974
2-(3,4-Dichloro-phenyl)-N-methyl-N-(1-phenyl-2-pyrrolidin-1-yl-ethyl)-acetamide
CID 4545429

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile?
The IUPAC name of (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile (CID 15123223) is (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile.
What is the SMILES notation for (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile?
The canonical SMILES for (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile is N#C/C=C1/CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile?
The InChIKey is WKJMMBKITNREGG-UUASQNMZSA-N. The full InChI is InChI=1S/C20H23Cl2N3O/c21-18-5-4-16(11-19(18)22)12-20(26)25-9-2-1-3-17(25)14-24-10-7-15(13-24)6-8-23/h4-6,11,17H,1-3,7,9-10,12-14H2/b15-6-.
What are the key properties of (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile?
(2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile has a molecular weight of 392.33 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]pyrrolidin-3-ylidene]acetonitrile is sourced from PubChem (CID 15123223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).