4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile

C26H33N5O — CID 15984184

IUPAC4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile
SMILESC[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CCN1
InChIInChI=1S/C26H33N5O/c1-20-18-30(15-12-28-20)19-23-4-2-21(3-5-23)16-26(32)31-13-10-25(11-14-31)29-24-8-6-22(17-27)7-9-24/h2-9,20,25,28-29H,10-16,18-19H2,1H3/t20-/m1/s1
InChIKeyAYNJWTFRFLRQPL-HXUWFJFHSA-N
MW431.58 g/mol
LogP3.00
Rot. Bonds6

About 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile

4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 15984184) has the molecular formula C26H33N5O and a molecular weight of 431.58 g/mol. Its IUPAC name is 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile
PubChem CID15984184
Molecular FormulaC26H33N5O
Molecular Weight431.58 g/mol
Exact Mass431.27
IUPAC Name4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile
SMILESC[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CCN1
InChIInChI=1S/C26H33N5O/c1-20-18-30(15-12-28-20)19-23-4-2-21(3-5-23)16-26(32)31-13-10-25(11-14-31)29-24-8-6-22(17-27)7-9-24/h2-9,20,25,28-29H,10-16,18-19H2,1H3/t20-/m1/s1
InChIKeyAYNJWTFRFLRQPL-HXUWFJFHSA-N
XLogP3.00
TPSA71.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile with MolForge

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Related Compounds

1-(4-((3-Fluorophenyl)amino)-1-piperidinyl)-2-(4-(((3S)-3-methyl-1-piperazinyl)methyl)phenyl)ethanone
CID 15984937
Act-451840
CID 53303762
4-(1,1'-Biphenyl)-2-yl-N-((4-cyanophenyl)methyl)-1-piperazinehexanamide
CID 25107716
(2S)-N-(cyanomethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4-[4-(piperazin-1-yl)phenyl]phenyl}ethyl]amino}pentanamide
CID 11656060
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 9908450
N-(cyanomethyl)-4-methyl-2-{3-[4-(piperazin-1-yl)phenyl]phenyl}pentanamide
CID 10200425
(2R)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10862359
N-(cyanomethyl)-3-cyclopropyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10905508
(4S)-N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}hexanamide
CID 10938664
N-(cyanomethyl)-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
CID 10971179
N-(cyanomethyl)-3-cyclobutyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}propanamide
CID 10993428
N-(cyanomethyl)-4-methyl-2-{3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl}pentanamide
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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile (CID 15984184) is 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile is C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(C#N)cc4)CC3)cc2)CCN1.
What is the InChIKey of 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is AYNJWTFRFLRQPL-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H33N5O/c1-20-18-30(15-12-28-20)19-23-4-2-21(3-5-23)16-26(32)31-13-10-25(11-14-31)29-24-8-6-22(17-27)7-9-24/h2-9,20,25,28-29H,10-16,18-19H2,1H3/t20-/m1/s1.
What are the key properties of 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile?
4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 431.58 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-[4-[[(3R)-3-methylpiperazin-1-yl]methyl]phenyl]acetyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 15984184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).