4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile

C21H29N5 — CID 128998474

IUPAC4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C21H29N5/c1-16(18-9-7-17(12-22)8-10-18)25(3)14-19-6-5-11-24(2)21(19)20-13-23-26(4)15-20/h7-10,13,15-16,19,21H,5-6,11,14H2,1-4H3/t16?,19-,21+/m0/s1
InChIKeyXNBTWEMECSESAC-YRCPPYQGSA-N
MW351.50 g/mol
LogP3.37
Rot. Bonds5

About 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile

4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile (PubChem CID 128998474) has the molecular formula C21H29N5 and a molecular weight of 351.50 g/mol. Its IUPAC name is 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile
PubChem CID128998474
Molecular FormulaC21H29N5
Molecular Weight351.50 g/mol
Exact Mass351.24
IUPAC Name4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1
InChIInChI=1S/C21H29N5/c1-16(18-9-7-17(12-22)8-10-18)25(3)14-19-6-5-11-24(2)21(19)20-13-23-26(4)15-20/h7-10,13,15-16,19,21H,5-6,11,14H2,1-4H3/t16?,19-,21+/m0/s1
InChIKeyXNBTWEMECSESAC-YRCPPYQGSA-N
XLogP3.37
TPSA48.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.50
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]ethanamine
CID 129336240
N,3-dimethyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]but-2-en-1-amine
CID 128994586
N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]thiophene-3-carboxamide
CID 128995979
(2R)-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-2-thiophen-2-ylpropanamide
CID 129340191
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128966899
1-(1,3-benzoxazol-2-yl)-N-[[(2R,3S)-1-ethyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-N-methylethanamine
CID 128967992
N-[(3-fluorophenyl)methyl]-N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methanamine
CID 128998061
N,N-dimethyl-3-[[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]methyl]pyridin-4-amine
CID 167963596
2-imidazol-1-yl-N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]ethanamine
CID 128998321
N-[3-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]propyl]methanesulfonamide
CID 128998327
N-methyl-1-[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]-N-[(3-methylpyrrolidin-3-yl)methyl]methanamine
CID 120905322
N-methyl-N-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 128967456

Frequently Asked Questions

What is the IUPAC name of 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile (CID 128998474) is 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile is CC(c1ccc(C#N)cc1)N(C)C[C@@H]1CCCN(C)[C@H]1c1cnn(C)c1.
What is the InChIKey of 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile?
The InChIKey is XNBTWEMECSESAC-YRCPPYQGSA-N. The full InChI is InChI=1S/C21H29N5/c1-16(18-9-7-17(12-22)8-10-18)25(3)14-19-6-5-11-24(2)21(19)20-13-23-26(4)15-20/h7-10,13,15-16,19,21H,5-6,11,14H2,1-4H3/t16?,19-,21+/m0/s1.
What are the key properties of 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile?
4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile has a molecular weight of 351.50 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[methyl-[[(2R,3S)-1-methyl-2-(1-methylpyrazol-4-yl)piperidin-3-yl]methyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 128998474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).