4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile

C17H24N4O — CID 124884928

IUPAC4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESC[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)CN(C)C
InChIInChI=1S/C17H24N4O/c1-14-11-20(8-9-21(14)17(22)13-19(2)3)12-16-6-4-15(10-18)5-7-16/h4-7,14H,8-9,11-13H2,1-3H3/t14-/m0/s1
InChIKeyBDUZRALCVLZNSS-AWEZNQCLSA-N
MW300.41 g/mol
LogP1.15
Rot. Bonds4

About 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile

4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile (PubChem CID 124884928) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
PubChem CID124884928
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
SMILESC[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)CN(C)C
InChIInChI=1S/C17H24N4O/c1-14-11-20(8-9-21(14)17(22)13-19(2)3)12-16-6-4-15(10-18)5-7-16/h4-7,14H,8-9,11-13H2,1-3H3/t14-/m0/s1
InChIKeyBDUZRALCVLZNSS-AWEZNQCLSA-N
XLogP1.15
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3R)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 124860307
4-[(4-benzylsulfonyl-3-methylpiperazin-1-yl)methyl]benzonitrile
CID 102562213
1-[(4-cyanophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 55149332
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
6-[[2-(2,4-dimethylpiperazin-1-yl)-2-oxoethyl]-methylamino]pyridine-3-carbonitrile
CID 71877355
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-(4-chloroanilino)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264535
3-amino-1-(4-benzyl-2-methylpiperazin-1-yl)butan-1-one
CID 119884612
1-[(2R)-4-benzyl-2-methylpiperazin-1-yl]-2-piperidin-4-ylethanone
CID 119886406
4-(4-cyanoanilino)-N-methyl-N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]piperidine-1-carboxamide
CID 23661376

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile (CID 124884928) is 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile is C[C@H]1CN(Cc2ccc(C#N)cc2)CCN1C(=O)CN(C)C.
What is the InChIKey of 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile?
The InChIKey is BDUZRALCVLZNSS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N4O/c1-14-11-20(8-9-21(14)17(22)13-19(2)3)12-16-6-4-15(10-18)5-7-16/h4-7,14H,8-9,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile?
4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile has a molecular weight of 300.41 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-4-[2-(dimethylamino)acetyl]-3-methylpiperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 124884928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).