2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile

C21H23Cl2N3O — CID 45267757

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCOCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H23Cl2N3O/c1-27-11-10-25-9-8-19(15-25)26(14-17-4-2-3-5-20(17)22)18-7-6-16(13-24)21(23)12-18/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1
InChIKeyHHPQPMZEABBAEF-IBGZPJMESA-N
MW404.34 g/mol
LogP4.59
Rot. Bonds7

About 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 45267757) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID45267757
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESCOCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C21H23Cl2N3O/c1-27-11-10-25-9-8-19(15-25)26(14-17-4-2-3-5-20(17)22)18-7-6-16(13-24)21(23)12-18/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1
InChIKeyHHPQPMZEABBAEF-IBGZPJMESA-N
XLogP4.59
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile (CID 45267757) is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile is COCCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is HHPQPMZEABBAEF-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-27-11-10-25-9-8-19(15-25)26(14-17-4-2-3-5-20(17)22)18-7-6-16(13-24)21(23)12-18/h2-7,12,19H,8-11,14-15H2,1H3/t19-/m0/s1.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 404.34 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 45267757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).