N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide

C21H27N4O2+ — CID 9226133

IUPACN-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CC[NH+](Cc2ccncc2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O2/c1-17(26)23-20(19-5-3-2-4-6-19)15-21(27)25-13-11-24(12-14-25)16-18-7-9-22-10-8-18/h2-10,20H,11-16H2,1H3,(H,23,26)/p+1/t20-/m0/s1
InChIKeyWQAMTYPZJUVUBJ-FQEVSTJZSA-O
MW367.47 g/mol
LogP0.58
Rot. Bonds6

About N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide

N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide (PubChem CID 9226133) has the molecular formula C21H27N4O2+ and a molecular weight of 367.47 g/mol. Its IUPAC name is N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide
PubChem CID9226133
Molecular FormulaC21H27N4O2+
Molecular Weight367.47 g/mol
Exact Mass367.21
IUPAC NameN-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide
SMILESCC(=O)N[C@@H](CC(=O)N1CC[NH+](Cc2ccncc2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O2/c1-17(26)23-20(19-5-3-2-4-6-19)15-21(27)25-13-11-24(12-14-25)16-18-7-9-22-10-8-18/h2-10,20H,11-16H2,1H3,(H,23,26)/p+1/t20-/m0/s1
InChIKeyWQAMTYPZJUVUBJ-FQEVSTJZSA-O
XLogP0.58
TPSA66.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide with MolForge

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Related Compounds

N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105902
N-[3-oxo-1-phenyl-3-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]propyl]acetamide
CID 86989923
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
1-(3-acetamido-3-phenylpropanoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251493
N-[3-[4-(methylamino)piperidin-1-yl]-3-oxo-1-phenylpropyl]acetamide;hydrochloride
CID 119561695
N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870
N-[(1R)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propyl]benzamide
CID 31397372
N-[(1R)-3-(4-benzylsulfonylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 41154962
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-2-phenoxyacetamide
CID 9226163
N-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 86933017
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
N-[3-(4-benzhydrylpiperazin-1-yl)-1-(4-methylphenyl)-3-oxopropyl]acetamide
CID 85475091

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide?
The IUPAC name of N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide (CID 9226133) is N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide.
What is the SMILES notation for N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide?
The canonical SMILES for N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide is CC(=O)N[C@@H](CC(=O)N1CC[NH+](Cc2ccncc2)CC1)c1ccccc1.
What is the InChIKey of N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide?
The InChIKey is WQAMTYPZJUVUBJ-FQEVSTJZSA-O. The full InChI is InChI=1S/C21H26N4O2/c1-17(26)23-20(19-5-3-2-4-6-19)15-21(27)25-13-11-24(12-14-25)16-18-7-9-22-10-8-18/h2-10,20H,11-16H2,1H3,(H,23,26)/p+1/t20-/m0/s1.
What are the key properties of N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide?
N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide has a molecular weight of 367.47 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-oxo-1-phenyl-3-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]propyl]acetamide is sourced from PubChem (CID 9226133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).