(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

C20H26Cl2N4 — CID 171305909

IUPAC(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C20H24N4.2ClH/c21-11-10-20(24-14-12-22-13-15-24)18-6-8-19(9-7-18)23-16-17-4-2-1-3-5-17;;/h1-9,20,22-23H,10,12-16H2;2*1H/t20-;;/m0../s1
InChIKeyZBAXZURQWDWZKP-FJSYBICCSA-N
MW393.36 g/mol
LogP4.00
Rot. Bonds6

About (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride

(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (PubChem CID 171305909) has the molecular formula C20H26Cl2N4 and a molecular weight of 393.36 g/mol. Its IUPAC name is (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
PubChem CID171305909
Molecular FormulaC20H26Cl2N4
Molecular Weight393.36 g/mol
Exact Mass392.15
IUPAC Name(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
SMILESCl.Cl.N#CC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1
InChIInChI=1S/C20H24N4.2ClH/c21-11-10-20(24-14-12-22-13-15-24)18-6-8-19(9-7-18)23-16-17-4-2-1-3-5-17;;/h1-9,20,22-23H,10,12-16H2;2*1H/t20-;;/m0../s1
InChIKeyZBAXZURQWDWZKP-FJSYBICCSA-N
XLogP4.00
TPSA51.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171305908
(2S)-2-[4-(benzylamino)phenyl]-2-piperazin-1-ylethanol
CID 171182941
N-benzyl-4-[(1S)-1-piperazin-1-ylbutyl]aniline
CID 171275088
N-benzyl-4-[(1S)-1-piperazin-1-ylpentyl]aniline;dihydrochloride
CID 171308846
(3R)-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307026
N-benzyl-4-[(R)-cyclopropyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287703
N-benzyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]aniline;dihydrochloride
CID 171275095
N-benzyl-4-[(1R)-1-piperazin-1-ylethyl]aniline
CID 171287688
(3R)-3-(4-bromophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306575
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546
N-[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl]acetamide
CID 171306857
N-benzyl-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]aniline;dihydrochloride
CID 171287705

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The IUPAC name of (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride (CID 171305909) is (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride.
What is the SMILES notation for (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The canonical SMILES for (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is Cl.Cl.N#CC[C@@H](c1ccc(NCc2ccccc2)cc1)N1CCNCC1.
What is the InChIKey of (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
The InChIKey is ZBAXZURQWDWZKP-FJSYBICCSA-N. The full InChI is InChI=1S/C20H24N4.2ClH/c21-11-10-20(24-14-12-22-13-15-24)18-6-8-19(9-7-18)23-16-17-4-2-1-3-5-17;;/h1-9,20,22-23H,10,12-16H2;2*1H/t20-;;/m0../s1.
What are the key properties of (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride?
(3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride has a molecular weight of 393.36 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-(benzylamino)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride is sourced from PubChem (CID 171305909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).