N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide

C17H23N4O2+ — CID 138505465

IUPACN-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(C)=O)c(CCCn2cc[n+](C)c2)c1
InChIInChI=1S/C17H22N4O2/c1-13(22)18-16-6-7-17(19-14(2)23)15(11-16)5-4-8-21-10-9-20(3)12-21/h6-7,9-12H,4-5,8H2,1-3H3,(H-,18,19,22,23)/p+1
InChIKeyQBBWTTBLEIXZRU-UHFFFAOYSA-O
MW315.40 g/mol
LogP1.86
Rot. Bonds6

About N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide

N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide (PubChem CID 138505465) has the molecular formula C17H23N4O2+ and a molecular weight of 315.40 g/mol. Its IUPAC name is N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide
PubChem CID138505465
Molecular FormulaC17H23N4O2+
Molecular Weight315.40 g/mol
Exact Mass315.18
IUPAC NameN-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(NC(C)=O)c(CCCn2cc[n+](C)c2)c1
InChIInChI=1S/C17H22N4O2/c1-13(22)18-16-6-7-17(19-14(2)23)15(11-16)5-4-8-21-10-9-20(3)12-21/h6-7,9-12H,4-5,8H2,1-3H3,(H-,18,19,22,23)/p+1
InChIKeyQBBWTTBLEIXZRU-UHFFFAOYSA-O
XLogP1.86
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-acetamido-3-(3-chloropropyl)phenyl]acetamide
CID 138505346
4-[3-(3-methylimidazol-3-ium-1-yl)propyl]benzene-1,3-diamine
CID 158797248
N-[4-(3-methylimidazol-3-ium-1-yl)phenyl]acetamide
CID 155819488
N-(3,4-dichlorophenyl)-2-(3-methylimidazol-3-ium-1-yl)acetamide chloride
CID 44722018
1-methyl-3-[8-(3-methylimidazol-3-ium-1-yl)octyl]imidazol-1-ium;hydrobromide
CID 135325512
N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide
CID 88905249
N-[4-fluoro-2-(4-hydroxybutyl)phenyl]acetamide
CID 105482989
3-(3-methylimidazol-3-ium-1-yl)propan-1-ol hydroxide
CID 86606382
1-hexyl-3-methylimidazol-3-ium;hydrogen carbonate
CID 71551842
N-[2-hydroxy-3-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]phenyl]-2-(3-methylimidazol-3-ium-1-yl)acetamide dichloride
CID 18552056
1-butyl-3-methylimidazol-3-ium;palladium(2+);diacetate;hexafluorophosphate
CID 51051367
3-N-methyl-1-N-[3-(3-methylimidazol-3-ium-1-yl)propyl]-4-nitrobenzene-1,3-diamine
CID 18413426

Frequently Asked Questions

What is the IUPAC name of N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide?
The IUPAC name of N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide (CID 138505465) is N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide.
What is the SMILES notation for N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide?
The canonical SMILES for N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide is CC(=O)Nc1ccc(NC(C)=O)c(CCCn2cc[n+](C)c2)c1.
What is the InChIKey of N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide?
The InChIKey is QBBWTTBLEIXZRU-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O2/c1-13(22)18-16-6-7-17(19-14(2)23)15(11-16)5-4-8-21-10-9-20(3)12-21/h6-7,9-12H,4-5,8H2,1-3H3,(H-,18,19,22,23)/p+1.
What are the key properties of N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide?
N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide has a molecular weight of 315.40 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-acetamido-3-[3-(3-methylimidazol-3-ium-1-yl)propyl]phenyl]acetamide is sourced from PubChem (CID 138505465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).