4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile

C23H26N4O — CID 90654157

IUPAC4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C23H26N4O/c1-26-10-12-27(13-11-26)23(28)16-25-22-14-21(22)20-8-6-19(7-9-20)18-4-2-17(15-24)3-5-18/h2-9,21-22,25H,10-14,16H2,1H3/t21-,22+/m1/s1
InChIKeyLQNHXDWVGGGLNG-YADHBBJMSA-N
MW374.49 g/mol
LogP2.44
Rot. Bonds5

About 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile

4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile (PubChem CID 90654157) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
PubChem CID90654157
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
SMILESCN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(C#N)cc3)cc2)CC1
InChIInChI=1S/C23H26N4O/c1-26-10-12-27(13-11-26)23(28)16-25-22-14-21(22)20-8-6-19(7-9-20)18-4-2-17(15-24)3-5-18/h2-9,21-22,25H,10-14,16H2,1H3/t21-,22+/m1/s1
InChIKeyLQNHXDWVGGGLNG-YADHBBJMSA-N
XLogP2.44
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile with MolForge

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Related Compounds

3-[4-[2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
CID 67370206
2-[[2-[4-(4-fluorophenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 67370694
2-[[2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 56960901
2-[[(1S)-2-(4-cyclopropylphenyl)cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 58486500
1-(4-methylpiperazin-1-yl)-2-[[2-(4-pyridin-3-ylphenyl)cyclopropyl]amino]ethanone
CID 67368844
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370210
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 67370211
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-[4-[3-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone
CID 90654159
1-(4-methylpiperazin-1-yl)-2-[[(1S)-2-[4-(2-phenylethyl)phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 71811172
1-(4-methylpiperazin-1-yl)-2-[[(1R,2S)-2-(4-phenoxyphenyl)cyclopropyl]amino]ethanone
CID 154002845
1-(4-methylpiperazin-1-yl)-2-[[2-[4-[2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]ethanone;dihydrochloride
CID 67378740
2-[[(1S,2R)-2-[4-(4-fluoro-2-methoxyphenyl)phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 90654168

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile (CID 90654157) is 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile is CN1CCN(C(=O)CN[C@H]2C[C@@H]2c2ccc(-c3ccc(C#N)cc3)cc2)CC1.
What is the InChIKey of 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile?
The InChIKey is LQNHXDWVGGGLNG-YADHBBJMSA-N. The full InChI is InChI=1S/C23H26N4O/c1-26-10-12-27(13-11-26)23(28)16-25-22-14-21(22)20-8-6-19(7-9-20)18-4-2-17(15-24)3-5-18/h2-9,21-22,25H,10-14,16H2,1H3/t21-,22+/m1/s1.
What are the key properties of 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile?
4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile has a molecular weight of 374.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile is sourced from PubChem (CID 90654157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).