2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

C14H21ClN4O2+2 — CID 5062155

IUPAC2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN4O2/c15-11-1-3-12(4-2-11)17-14(21)10-19-7-5-18(6-8-19)9-13(16)20/h1-4H,5-10H2,(H2,16,20)(H,17,21)/p+2
InChIKeyMYUMLXBFBLEEGN-UHFFFAOYSA-P
MW312.80 g/mol
LogP-2.45
Rot. Bonds5

About 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide

2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (PubChem CID 5062155) has the molecular formula C14H21ClN4O2+2 and a molecular weight of 312.80 g/mol. Its IUPAC name is 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
PubChem CID5062155
Molecular FormulaC14H21ClN4O2+2
Molecular Weight312.80 g/mol
Exact Mass312.13
IUPAC Name2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
SMILESNC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)cc2)CC1
InChIInChI=1S/C14H19ClN4O2/c15-11-1-3-12(4-2-11)17-14(21)10-19-7-5-18(6-8-19)9-13(16)20/h1-4H,5-10H2,(H2,16,20)(H,17,21)/p+2
InChIKeyMYUMLXBFBLEEGN-UHFFFAOYSA-P
XLogP-2.45
TPSA81.07 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 5-2.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-chlorophenyl)acetamide
CID 9260208
N-(4-chlorophenyl)-2-[4-(2-fluorobenzoyl)piperazin-1-ium-1-yl]acetamide
CID 5061478
2-(4-benzoylpiperazin-1-ium-1-yl)-N-(4-chlorophenyl)acetamide
CID 9223569
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9260155
(2S)-N-(4-chlorophenyl)-2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 9435995
N-(4-acetylphenyl)-2-[4-(4-chlorobenzoyl)piperidin-1-ium-1-yl]acetamide
CID 7435662
(2S)-N-(4-chlorophenyl)-2-[4-[2-(methylamino)-2-oxoethyl]piperazine-1,4-diium-1-yl]propanamide
CID 8774553
N-(4-chlorophenyl)-2-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)acetamide
CID 8759457
4-[[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]amino]benzamide
CID 4296629
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(4-methylphenyl)acetamide
CID 9434244
(3Z)-3-amino-N-(4-chlorophenyl)-3-hydroxyiminopropanamide
CID 5371621
N,N'-bis(4-chlorophenyl)-3-oxopentanediamide
CID 12654887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The IUPAC name of 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide (CID 5062155) is 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide.
What is the SMILES notation for 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The canonical SMILES for 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is NC(=O)C[NH+]1CC[NH+](CC(=O)Nc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
The InChIKey is MYUMLXBFBLEEGN-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H19ClN4O2/c15-11-1-3-12(4-2-11)17-14(21)10-19-7-5-18(6-8-19)9-13(16)20/h1-4H,5-10H2,(H2,16,20)(H,17,21)/p+2.
What are the key properties of 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide?
2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide has a molecular weight of 312.80 g/mol, XLogP of -2.45, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide is sourced from PubChem (CID 5062155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).