3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

C16H21ClN3O2+ — CID 8976620

IUPAC3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C16H20ClN3O2/c1-3-19-6-8-20(9-7-19)16(21)12(2)22-15-5-4-13(11-18)10-14(15)17/h4-5,10,12H,3,6-9H2,1-2H3/p+1/t12-/m0/s1
InChIKeyHJPVZEQQXRMINM-LBPRGKRZSA-O
MW322.82 g/mol
LogP0.73
Rot. Bonds4

About 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 8976620) has the molecular formula C16H21ClN3O2+ and a molecular weight of 322.82 g/mol. Its IUPAC name is 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID8976620
Molecular FormulaC16H21ClN3O2+
Molecular Weight322.82 g/mol
Exact Mass322.13
IUPAC Name3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESCC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2Cl)CC1
InChIInChI=1S/C16H20ClN3O2/c1-3-19-6-8-20(9-7-19)16(21)12(2)22-15-5-4-13(11-18)10-14(15)17/h4-5,10,12H,3,6-9H2,1-2H3/p+1/t12-/m0/s1
InChIKeyHJPVZEQQXRMINM-LBPRGKRZSA-O
XLogP0.73
TPSA57.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.82
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-cyanophenoxy)-N-methylpropanamide
CID 60667353
2-(2-chloro-4-cyanophenoxy)-N-(3-methylbutyl)propanamide
CID 60720963
3-(2-chloro-4-cyanophenoxy)butanoic acid
CID 43536234
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 4747844
N-carbamoyl-2-(2-chloro-4-cyanophenoxy)propanamide
CID 60667398
(2S)-2-(2-chloro-4-cyanophenoxy)-N-(4-cyanophenyl)propanamide
CID 8976802
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
(2R)-2-(2-chloro-4-cyanophenoxy)-N-ethyl-N-phenylpropanamide
CID 8976826
2-[4-[(2R)-2-(2-chloro-5-methylphenoxy)propanoyl]piperazin-1-yl]acetonitrile
CID 95981302
(2R)-2-(2-chloro-4-nitrophenoxy)-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 7865994
ethyl 2-(2-chloro-4-cyanophenoxy)butanoate
CID 60667384

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (CID 8976620) is 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is CC[NH+]1CCN(C(=O)[C@H](C)Oc2ccc(C#N)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is HJPVZEQQXRMINM-LBPRGKRZSA-O. The full InChI is InChI=1S/C16H20ClN3O2/c1-3-19-6-8-20(9-7-19)16(21)12(2)22-15-5-4-13(11-18)10-14(15)17/h4-5,10,12H,3,6-9H2,1-2H3/p+1/t12-/m0/s1.
What are the key properties of 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 322.82 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2S)-1-(4-ethylpiperazin-4-ium-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 8976620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).