3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile

C18H25ClN4 — CID 97218010

IUPAC3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile
SMILESCN1CCN(C[C@@H]2CCCN(c3c(Cl)cccc3C#N)C2)CC1
InChIInChI=1S/C18H25ClN4/c1-21-8-10-22(11-9-21)13-15-4-3-7-23(14-15)18-16(12-20)5-2-6-17(18)19/h2,5-6,15H,3-4,7-11,13-14H2,1H3/t15-/m0/s1
InChIKeyMKLNFFYXIZBCRV-HNNXBMFYSA-N
MW332.88 g/mol
LogP2.68
Rot. Bonds3

About 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile

3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile (PubChem CID 97218010) has the molecular formula C18H25ClN4 and a molecular weight of 332.88 g/mol. Its IUPAC name is 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile
PubChem CID97218010
Molecular FormulaC18H25ClN4
Molecular Weight332.88 g/mol
Exact Mass332.18
IUPAC Name3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile
SMILESCN1CCN(C[C@@H]2CCCN(c3c(Cl)cccc3C#N)C2)CC1
InChIInChI=1S/C18H25ClN4/c1-21-8-10-22(11-9-21)13-15-4-3-7-23(14-15)18-16(12-20)5-2-6-17(18)19/h2,5-6,15H,3-4,7-11,13-14H2,1H3/t15-/m0/s1
InChIKeyMKLNFFYXIZBCRV-HNNXBMFYSA-N
XLogP2.68
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-6-cyanophenyl)piperidine-3-carboxylic acid
CID 120964825
2-[3-[(4-methylpiperazin-1-yl)methyl]piperidine-1-carbonyl]benzonitrile
CID 90648862
1-[[1-(5-chloro-2-pyridinyl)piperidin-3-yl]methyl]-4-methylpiperazine
CID 75374268
5-chloro-2-methyl-4-[3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]pyrimidine
CID 137334881
3-chloro-2-[3-(1H-imidazol-2-yl)piperidin-1-yl]benzonitrile
CID 133448430
methyl 2-[4-(2-chloro-6-cyanophenyl)piperazin-1-yl]acetate
CID 133333954
1-methyl-4-[[1-[(4-phenylphenyl)methyl]piperidin-3-yl]methyl]piperazine
CID 77081012
3-chloro-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 133320483
3-chloro-2-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]benzonitrile
CID 133436824
3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile
CID 133322090
3-chloro-2-[4-(2-methoxyethoxy)piperidin-1-yl]benzonitrile
CID 133448534
3-chloro-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]benzonitrile
CID 124890626

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile (CID 97218010) is 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile is CN1CCN(C[C@@H]2CCCN(c3c(Cl)cccc3C#N)C2)CC1.
What is the InChIKey of 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is MKLNFFYXIZBCRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H25ClN4/c1-21-8-10-22(11-9-21)13-15-4-3-7-23(14-15)18-16(12-20)5-2-6-17(18)19/h2,5-6,15H,3-4,7-11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile?
3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 332.88 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3S)-3-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 97218010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).