4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile

C27H36N4 — CID 166200126

IUPAC4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
SMILESCc1ccc(CN2CCC(CNC3CCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H36N4/c1-22-2-4-25(5-3-22)20-30-14-10-24(11-15-30)19-29-27-12-16-31(17-13-27)21-26-8-6-23(18-28)7-9-26/h2-9,24,27,29H,10-17,19-21H2,1H3
InChIKeyDRDCAANHHIFPCS-UHFFFAOYSA-N
MW416.61 g/mol
LogP4.33
Rot. Bonds7

About 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile

4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile (PubChem CID 166200126) has the molecular formula C27H36N4 and a molecular weight of 416.61 g/mol. Its IUPAC name is 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
PubChem CID166200126
Molecular FormulaC27H36N4
Molecular Weight416.61 g/mol
Exact Mass416.29
IUPAC Name4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile
SMILESCc1ccc(CN2CCC(CNC3CCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1
InChIInChI=1S/C27H36N4/c1-22-2-4-25(5-3-22)20-30-14-10-24(11-15-30)19-29-27-12-16-31(17-13-27)21-26-8-6-23(18-28)7-9-26/h2-9,24,27,29H,10-17,19-21H2,1H3
InChIKeyDRDCAANHHIFPCS-UHFFFAOYSA-N
XLogP4.33
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669337
N-methyl-1-[(4-methylphenyl)methyl]piperidin-4-amine
CID 43315345
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62593278
4-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966
4-[1-[4-(cyclopropylmethylamino)piperidin-1-yl]ethyl]benzonitrile
CID 115306976
2,2,2-trifluoro-N-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 83983209
4-[[4-[[(3R)-2,2,5,5-tetramethyloxolan-3-yl]amino]piperidin-1-yl]methyl]benzonitrile
CID 124615466
N-(cyclopropylmethyl)-1-[(3,5-dichlorophenyl)methyl]piperidin-4-amine
CID 115306881
1-[(4-methylphenyl)methyl]piperidin-4-amine;hydrochloride
CID 17221614
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 82919208
3-[[4-(methylaminomethyl)piperidin-1-yl]methyl]benzonitrile
CID 63251060
4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzonitrile
CID 119987403

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile (CID 166200126) is 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile is Cc1ccc(CN2CCC(CNC3CCN(Cc4ccc(C#N)cc4)CC3)CC2)cc1.
What is the InChIKey of 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is DRDCAANHHIFPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4/c1-22-2-4-25(5-3-22)20-30-14-10-24(11-15-30)19-29-27-12-16-31(17-13-27)21-26-8-6-23(18-28)7-9-26/h2-9,24,27,29H,10-17,19-21H2,1H3.
What are the key properties of 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 416.61 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 166200126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).