2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile

C19H20Cl2N4 — CID 86689055

IUPAC2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile
SMILESC[C@@H](Nc1cc(N2CCNCC2)ccc1C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N4/c1-13(17-5-3-15(20)10-18(17)21)24-19-11-16(4-2-14(19)12-22)25-8-6-23-7-9-25/h2-5,10-11,13,23-24H,6-9H2,1H3/t13-/m1/s1
InChIKeyHDEDBNNHXXZSIK-CYBMUJFWSA-N
MW375.30 g/mol
LogP4.45
Rot. Bonds4

About 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile

2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile (PubChem CID 86689055) has the molecular formula C19H20Cl2N4 and a molecular weight of 375.30 g/mol. Its IUPAC name is 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile
PubChem CID86689055
Molecular FormulaC19H20Cl2N4
Molecular Weight375.30 g/mol
Exact Mass374.11
IUPAC Name2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile
SMILESC[C@@H](Nc1cc(N2CCNCC2)ccc1C#N)c1ccc(Cl)cc1Cl
InChIInChI=1S/C19H20Cl2N4/c1-13(17-5-3-15(20)10-18(17)21)24-19-11-16(4-2-14(19)12-22)25-8-6-23-7-9-25/h2-5,10-11,13,23-24H,6-9H2,1H3/t13-/m1/s1
InChIKeyHDEDBNNHXXZSIK-CYBMUJFWSA-N
XLogP4.45
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-2-fluoro-5-piperazin-1-ylaniline
CID 86689051
2-chloro-N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-piperidin-1-ylaniline
CID 141364021
2-chloro-N-[1-(2,4-dichlorophenyl)ethyl]-5-(4-pyrrolidin-3-ylpiperidin-1-yl)aniline
CID 78120861
tert-butyl (2R)-2-[4-[4-cyano-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazine-1-carbonyl]piperidine-1-carboxylate
CID 86689056
[3-[4-[4-chloro-3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]phenyl]piperazin-1-yl]cyclohexyl]methanol
CID 86689053
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-[[4-[3-[1-(2,4-dichlorophenyl)ethylamino]-4-methylphenyl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
CID 126579503
2-methyl-5-piperazin-1-ylbenzonitrile
CID 84670211
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-5-methoxy-2-piperazin-1-ylpyrimidin-4-amine
CID 169253349
1-[bis(2,4-dichlorophenyl)methyl]piperazine
CID 3373425
4-chloro-2-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43681452
3-[4-[4-chloro-3-[1-(2,4-dichlorophenyl)ethylamino]phenyl]piperazin-1-yl]cyclohexane-1-carboxamide
CID 78120825

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile?
The IUPAC name of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile (CID 86689055) is 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile.
What is the SMILES notation for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile?
The canonical SMILES for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile is C[C@@H](Nc1cc(N2CCNCC2)ccc1C#N)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile?
The InChIKey is HDEDBNNHXXZSIK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20Cl2N4/c1-13(17-5-3-15(20)10-18(17)21)24-19-11-16(4-2-14(19)12-22)25-8-6-23-7-9-25/h2-5,10-11,13,23-24H,6-9H2,1H3/t13-/m1/s1.
What are the key properties of 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile?
2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile has a molecular weight of 375.30 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-4-piperazin-1-ylbenzonitrile is sourced from PubChem (CID 86689055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).