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

C20H18Cl2N4 — CID 44517750

IUPAC2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#CCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H18Cl2N4/c21-19-4-2-1-3-16(19)13-26(18-7-9-25(14-18)10-8-23)17-6-5-15(12-24)20(22)11-17/h1-6,11,18H,7,9-10,13-14H2/t18-/m0/s1
InChIKeyAQDBHWCJEXNMMR-SFHVURJKSA-N
MW385.30 g/mol
LogP4.47
Rot. Bonds5

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

2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile (PubChem CID 44517750) has the molecular formula C20H18Cl2N4 and a molecular weight of 385.30 g/mol. Its IUPAC name is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile
PubChem CID44517750
Molecular FormulaC20H18Cl2N4
Molecular Weight385.30 g/mol
Exact Mass384.09
IUPAC Name2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile
SMILESN#CCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1
InChIInChI=1S/C20H18Cl2N4/c21-19-4-2-1-3-16(19)13-26(18-7-9-25(14-18)10-8-23)17-6-5-15(12-24)20(22)11-17/h1-6,11,18H,7,9-10,13-14H2/t18-/m0/s1
InChIKeyAQDBHWCJEXNMMR-SFHVURJKSA-N
XLogP4.47
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile (CID 44517750) is 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile is N#CCN1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is AQDBHWCJEXNMMR-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18Cl2N4/c21-19-4-2-1-3-16(19)13-26(18-7-9-25(14-18)10-8-23)17-6-5-15(12-24)20(22)11-17/h1-6,11,18H,7,9-10,13-14H2/t18-/m0/s1.
What are the key properties of 2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[(2-chlorophenyl)methyl-[(3S)-1-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 385.30 g/mol, XLogP of 4.47, 5 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-(cyanomethyl)pyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 44517750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).