3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile

C19H22ClN5 — CID 133317369

IUPAC3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile
SMILESCCN1CCN(c2ccc(CNc3c(Cl)cccc3C#N)cn2)CC1
InChIInChI=1S/C19H22ClN5/c1-2-24-8-10-25(11-9-24)18-7-6-15(13-22-18)14-23-19-16(12-21)4-3-5-17(19)20/h3-7,13,23H,2,8-11,14H2,1H3
InChIKeyWMMMFDUZSOJDRQ-UHFFFAOYSA-N
MW355.87 g/mol
LogP3.36
Rot. Bonds5

About 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile

3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile (PubChem CID 133317369) has the molecular formula C19H22ClN5 and a molecular weight of 355.87 g/mol. Its IUPAC name is 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile
PubChem CID133317369
Molecular FormulaC19H22ClN5
Molecular Weight355.87 g/mol
Exact Mass355.16
IUPAC Name3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile
SMILESCCN1CCN(c2ccc(CNc3c(Cl)cccc3C#N)cn2)CC1
InChIInChI=1S/C19H22ClN5/c1-2-24-8-10-25(11-9-24)18-7-6-15(13-22-18)14-23-19-16(12-21)4-3-5-17(19)20/h3-7,13,23H,2,8-11,14H2,1H3
InChIKeyWMMMFDUZSOJDRQ-UHFFFAOYSA-N
XLogP3.36
TPSA55.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-ethyl-4-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]piperazine
CID 155403164
3,4-dichloro-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 55735225
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-methoxybenzamide
CID 11638950
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]but-2-ynamide
CID 146083518
3-chloro-2-[[4-(difluoromethyl)phenyl]methylamino]benzonitrile
CID 133474656
3-(3-cyano-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]propanamide
CID 55819065
N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-4-propan-2-ylbenzamide
CID 55744551
5-[(6-pyrrolidin-1-yl-3-pyridinyl)methylamino]pyridine-2-carbonitrile
CID 133335271
2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-6-fluorobenzonitrile
CID 60504847
1-ethyl-4-(5-nitro-2-pyridinyl)piperazine
CID 2848980
3-chloro-4-cyano-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 55703524
3-chloro-5-[(6-piperidin-1-yl-3-pyridinyl)methylamino]-1,2-thiazole-4-carbonitrile
CID 56796844

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile?
The IUPAC name of 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile (CID 133317369) is 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile?
The canonical SMILES for 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile is CCN1CCN(c2ccc(CNc3c(Cl)cccc3C#N)cn2)CC1.
What is the InChIKey of 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile?
The InChIKey is WMMMFDUZSOJDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5/c1-2-24-8-10-25(11-9-24)18-7-6-15(13-22-18)14-23-19-16(12-21)4-3-5-17(19)20/h3-7,13,23H,2,8-11,14H2,1H3.
What are the key properties of 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile?
3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile has a molecular weight of 355.87 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methylamino]benzonitrile is sourced from PubChem (CID 133317369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).