N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide

C16H24N5O2+ — CID 88905249

IUPACN-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCCO)c(NNc2n(C)cc[n+]2C)c1
InChIInChI=1S/C16H23N5O2/c1-12(23)17-14-7-6-13(5-4-10-22)15(11-14)18-19-16-20(2)8-9-21(16)3/h6-9,11,18,22H,4-5,10H2,1-3H3,(H,17,23)/p+1
InChIKeyCFSSFYWKIHHSQV-UHFFFAOYSA-O
MW318.40 g/mol
LogP1.17
Rot. Bonds7

About N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide

N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide (PubChem CID 88905249) has the molecular formula C16H24N5O2+ and a molecular weight of 318.40 g/mol. Its IUPAC name is N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide
PubChem CID88905249
Molecular FormulaC16H24N5O2+
Molecular Weight318.40 g/mol
Exact Mass318.19
IUPAC NameN-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCCO)c(NNc2n(C)cc[n+]2C)c1
InChIInChI=1S/C16H23N5O2/c1-12(23)17-14-7-6-13(5-4-10-22)15(11-14)18-19-16-20(2)8-9-21(16)3/h6-9,11,18,22H,4-5,10H2,1-3H3,(H,17,23)/p+1
InChIKeyCFSSFYWKIHHSQV-UHFFFAOYSA-O
XLogP1.17
TPSA82.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide?
The IUPAC name of N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide (CID 88905249) is N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide.
What is the SMILES notation for N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide?
The canonical SMILES for N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide is CC(=O)Nc1ccc(CCCO)c(NNc2n(C)cc[n+]2C)c1.
What is the InChIKey of N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide?
The InChIKey is CFSSFYWKIHHSQV-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N5O2/c1-12(23)17-14-7-6-13(5-4-10-22)15(11-14)18-19-16-20(2)8-9-21(16)3/h6-9,11,18,22H,4-5,10H2,1-3H3,(H,17,23)/p+1.
What are the key properties of N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide?
N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide has a molecular weight of 318.40 g/mol, XLogP of 1.17, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1,3-dimethylimidazol-1-ium-2-yl)hydrazinyl]-4-(3-hydroxypropyl)phenyl]acetamide is sourced from PubChem (CID 88905249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).