5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile

C18H25ClN4 — CID 124619037

IUPAC5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCCN1CCN([C@H]2CCN(Cc3ccc(Cl)cc3C#N)C2)CC1
InChIInChI=1S/C18H25ClN4/c1-2-21-7-9-23(10-8-21)18-5-6-22(14-18)13-15-3-4-17(19)11-16(15)12-20/h3-4,11,18H,2,5-10,13-14H2,1H3/t18-/m0/s1
InChIKeyPLHPERYANFYORW-SFHVURJKSA-N
MW332.88 g/mol
LogP2.42
Rot. Bonds4

About 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile

5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 124619037) has the molecular formula C18H25ClN4 and a molecular weight of 332.88 g/mol. Its IUPAC name is 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID124619037
Molecular FormulaC18H25ClN4
Molecular Weight332.88 g/mol
Exact Mass332.18
IUPAC Name5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCCN1CCN([C@H]2CCN(Cc3ccc(Cl)cc3C#N)C2)CC1
InChIInChI=1S/C18H25ClN4/c1-2-21-7-9-23(10-8-21)18-5-6-22(14-18)13-15-3-4-17(19)11-16(15)12-20/h3-4,11,18H,2,5-10,13-14H2,1H3/t18-/m0/s1
InChIKeyPLHPERYANFYORW-SFHVURJKSA-N
XLogP2.42
TPSA33.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 55136618
5-chloro-2-(morpholin-4-ylmethyl)benzonitrile
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5-chloro-2-[[4-[methyl(pyridazin-3-yl)amino]piperidin-1-yl]methyl]benzonitrile
CID 167927928
4-chloro-2-[(1-ethylpiperidin-4-yl)amino]benzonitrile
CID 43681516
4-chloro-2-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]aniline
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(9aS)-2-[(2,4-dichlorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 124738071
4-chloro-2-[(1-ethylpiperidin-4-yl)methylamino]benzonitrile
CID 63082092
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
1-[(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-yl]-4-ethylpiperazine
CID 124516544
N-(3-chloro-4-cyanophenyl)-2-[3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]propanamide
CID 127333472
5-chloro-2-(4-ethylpiperidin-1-yl)benzonitrile
CID 55078571
2-methoxy-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 106788215

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile (CID 124619037) is 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile is CCN1CCN([C@H]2CCN(Cc3ccc(Cl)cc3C#N)C2)CC1.
What is the InChIKey of 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is PLHPERYANFYORW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25ClN4/c1-2-21-7-9-23(10-8-21)18-5-6-22(14-18)13-15-3-4-17(19)11-16(15)12-20/h3-4,11,18H,2,5-10,13-14H2,1H3/t18-/m0/s1.
What are the key properties of 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile?
5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 332.88 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(3S)-3-(4-ethylpiperazin-1-yl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 124619037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).