3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile

C23H26N4O — CID 90654156

IUPAC3-[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(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C23H26N4O/c1-26-9-11-27(12-10-26)23(28)16-25-22-14-21(22)19-7-5-18(6-8-19)20-4-2-3-17(13-20)15-24/h2-8,13,21-22,25H,9-12,14,16H2,1H3/t21-,22+/m1/s1
InChIKeyNMMOMPSSJOYQTJ-YADHBBJMSA-N
MW374.49 g/mol
LogP2.44
Rot. Bonds5

About 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile

3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile (PubChem CID 90654156) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile
PubChem CID90654156
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name3-[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(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C23H26N4O/c1-26-9-11-27(12-10-26)23(28)16-25-22-14-21(22)19-7-5-18(6-8-19)20-4-2-3-17(13-20)15-24/h2-8,13,21-22,25H,9-12,14,16H2,1H3/t21-,22+/m1/s1
InChIKeyNMMOMPSSJOYQTJ-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 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile with MolForge

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Related Compounds

(S)-2-amino-N-((S)-2-biphenyl-4-yl-1-cyano-ethyl)-butyramide
CID 11771234
(2S)-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]piperidine-2-carboxamide
CID 42641892
1-[2-(3,3-Diphenyl-propylamino)-acetyl]-pyrrolidine-2-carbonitrile
CID 44327098
1-amino-N-[(1S)-1-cyano-2-[4-(4-cyanophenyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 54769914
2-[[2-[4-[5-Fluoro-2-(trifluoromethyl)phenyl]phenyl]cyclopropyl]amino]-1-(4-methylpiperazin-1-yl)ethanone
CID 57397741
(2S)-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]piperidine-2-carboxamide
CID 57999656
1-(4-methylpiperazin-1-yl)-2-[[(1S,2R)-2-phenylcyclopropyl]amino]ethanone
CID 67379019
CID 76313916
CID 76313916
3-[[1-[2-(dimethylamino)acetyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-4-yl]methyl]benzonitrile
CID 118290227
N-(cyanomethyl)-4-methyl-2-[3-(4-piperazin-2-ylphenyl)phenyl]pentanamide
CID 44348185
(6S)-6-(2-methylpropyl)-1-[[1-[2-(4-phenylphenyl)ethyl]piperidin-4-yl]methyl]piperazine-2,3-dione
CID 45281050
N-((trans)-4-(2-(7-Cyano-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)cyclohexyl)acetamide
CID 72736198

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile (CID 90654156) is 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile?
The canonical SMILES for 3-[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(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile?
The InChIKey is NMMOMPSSJOYQTJ-YADHBBJMSA-N. The full InChI is InChI=1S/C23H26N4O/c1-26-9-11-27(12-10-26)23(28)16-25-22-14-21(22)19-7-5-18(6-8-19)20-4-2-3-17(13-20)15-24/h2-8,13,21-22,25H,9-12,14,16H2,1H3/t21-,22+/m1/s1.
What are the key properties of 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile?
3-[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 3-[4-[(1R,2S)-2-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]cyclopropyl]phenyl]benzonitrile is sourced from PubChem (CID 90654156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).