[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium

C16H23ClN4O+2 — CID 2455464

IUPAC[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
SMILESCC[NH+]1CCC[C@H]1C[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C16H21ClN4O/c1-2-21-7-3-4-14(21)10-19-11-16(22)20-15-8-13(17)6-5-12(15)9-18/h5-6,8,14,19H,2-4,7,10-11H2,1H3,(H,20,22)/p+2/t14-/m0/s1
InChIKeyMXLNWCHCRQYJPM-AWEZNQCLSA-P
MW322.84 g/mol
LogP-0.22
Rot. Bonds6

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium (PubChem CID 2455464) has the molecular formula C16H23ClN4O+2 and a molecular weight of 322.84 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium.

Molecular Properties

Compound Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
PubChem CID2455464
Molecular FormulaC16H23ClN4O+2
Molecular Weight322.84 g/mol
Exact Mass322.15
IUPAC Name[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium
SMILESCC[NH+]1CCC[C@H]1C[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N
InChIInChI=1S/C16H21ClN4O/c1-2-21-7-3-4-14(21)10-19-11-16(22)20-15-8-13(17)6-5-12(15)9-18/h5-6,8,14,19H,2-4,7,10-11H2,1H3,(H,20,22)/p+2/t14-/m0/s1
InChIKeyMXLNWCHCRQYJPM-AWEZNQCLSA-P
XLogP-0.22
TPSA73.94 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium with MolForge

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Related Compounds

N-(5-chloro-2-cyanophenyl)-2-(cyclopropylamino)acetamide
CID 54917775
1-adamantyl-[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]azanium
CID 7536742
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133336
N-(5-chloro-2-cyanophenyl)hexanamide
CID 60628682
N-(5-chloro-2-cyanophenyl)pyrrolidine-1-carboxamide
CID 78954514
N-(5-chloro-2-cyanophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 2697936
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051747
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 2352785
2-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]-N-(5-chloro-2-cyanophenyl)acetamide
CID 9033159
2-(azetidin-3-yl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64616779
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
N-(5-chloro-2-cyanophenyl)-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9390056

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium (CID 2455464) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium.
What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium is CC[NH+]1CCC[C@H]1C[NH2+]CC(=O)Nc1cc(Cl)ccc1C#N.
What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
The InChIKey is MXLNWCHCRQYJPM-AWEZNQCLSA-P. The full InChI is InChI=1S/C16H21ClN4O/c1-2-21-7-3-4-14(21)10-19-11-16(22)20-15-8-13(17)6-5-12(15)9-18/h5-6,8,14,19H,2-4,7,10-11H2,1H3,(H,20,22)/p+2/t14-/m0/s1.
What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium?
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium has a molecular weight of 322.84 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methyl]azanium is sourced from PubChem (CID 2455464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).