4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile

C20H34N6 — CID 151755909

IUPAC4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile
SMILESCN(C)CCN(CCN(C)C)c1ccc(C#N)c(CN2CCNCC2)c1
InChIInChI=1S/C20H34N6/c1-23(2)11-13-26(14-12-24(3)4)20-6-5-18(16-21)19(15-20)17-25-9-7-22-8-10-25/h5-6,15,22H,7-14,17H2,1-4H3
InChIKeyRPNKAWDXNLUNJB-UHFFFAOYSA-N
MW358.53 g/mol
LogP0.89
Rot. Bonds9

About 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile

4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile (PubChem CID 151755909) has the molecular formula C20H34N6 and a molecular weight of 358.53 g/mol. Its IUPAC name is 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile
PubChem CID151755909
Molecular FormulaC20H34N6
Molecular Weight358.53 g/mol
Exact Mass358.28
IUPAC Name4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile
SMILESCN(C)CCN(CCN(C)C)c1ccc(C#N)c(CN2CCNCC2)c1
InChIInChI=1S/C20H34N6/c1-23(2)11-13-26(14-12-24(3)4)20-6-5-18(16-21)19(15-20)17-25-9-7-22-8-10-25/h5-6,15,22H,7-14,17H2,1-4H3
InChIKeyRPNKAWDXNLUNJB-UHFFFAOYSA-N
XLogP0.89
TPSA48.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 151026408
2-[[4-[bis(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]-4-[2-(dimethylamino)ethyl-methylamino]benzonitrile
CID 150667357
2-[[4-[4-(dimethylamino)phenyl]piperazin-1-yl]methyl]-4-(4-methylpiperazin-1-yl)benzonitrile
CID 135144430
4-(1,4-diazepan-1-yl)-2-[(4-pentylpiperazin-1-yl)methyl]benzonitrile
CID 174992045
4-[1-amino-3-(dimethylamino)propyl]-2-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzonitrile
CID 135144468
N,N-dimethyl-1-[2-(piperazin-1-ylmethyl)-4-(trifluoromethyl)phenyl]methanamine
CID 142156536
4-fluoro-2-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzonitrile
CID 80702243
1-[(2-cyano-5-fluorophenyl)methyl]-4-methylpiperidine-4-carbonitrile
CID 103994118
4-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-3-methylbenzonitrile
CID 114481164
4-ethyl-N,N-dimethyl-2-(piperazin-1-ylmethyl)aniline
CID 117111686
2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 106792764
3-fluoro-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 63265350

Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile?
The IUPAC name of 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile (CID 151755909) is 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile?
The canonical SMILES for 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile is CN(C)CCN(CCN(C)C)c1ccc(C#N)c(CN2CCNCC2)c1.
What is the InChIKey of 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile?
The InChIKey is RPNKAWDXNLUNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N6/c1-23(2)11-13-26(14-12-24(3)4)20-6-5-18(16-21)19(15-20)17-25-9-7-22-8-10-25/h5-6,15,22H,7-14,17H2,1-4H3.
What are the key properties of 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile?
4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile has a molecular weight of 358.53 g/mol, XLogP of 0.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-(dimethylamino)ethyl]amino]-2-(piperazin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 151755909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).