1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one

C15H17N3O2 — CID 80582104

IUPAC1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one
SMILESCOc1ccc(Cn2ccn(C)c2=O)cc1C#CCN
InChIInChI=1S/C15H17N3O2/c1-17-8-9-18(15(17)19)11-12-5-6-14(20-2)13(10-12)4-3-7-16/h5-6,8-10H,7,11,16H2,1-2H3
InChIKeyFRNZQMZHHYLVFM-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.55
Rot. Bonds3

About 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one

1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one (PubChem CID 80582104) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one.

Molecular Properties

Compound Name1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one
PubChem CID80582104
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one
SMILESCOc1ccc(Cn2ccn(C)c2=O)cc1C#CCN
InChIInChI=1S/C15H17N3O2/c1-17-8-9-18(15(17)19)11-12-5-6-14(20-2)13(10-12)4-3-7-16/h5-6,8-10H,7,11,16H2,1-2H3
InChIKeyFRNZQMZHHYLVFM-UHFFFAOYSA-N
XLogP0.55
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]pyridazin-3-one
CID 62848738
3-[5-[(4,5-dimethylimidazol-1-yl)methyl]-2-methoxyphenyl]prop-2-yn-1-amine
CID 62350590
[2-methoxy-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]phenyl]boronic acid
CID 80582060
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazol-2-one
CID 19603658
1-[[5-(hydroxymethyl)-2-methoxyphenyl]methyl]-3-methylimidazol-2-one
CID 80583236
2-fluoro-5-[(3-methyl-2-oxoimidazol-1-yl)methyl]benzonitrile
CID 107882041
3-[5-(butan-2-yloxymethyl)-2-methoxyphenyl]prop-2-yn-1-amine
CID 54970361
N-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methoxy-N-methylpropan-1-amine
CID 63009502
3-[2-methoxy-5-[(2-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 104603642
4-[[3-(3-hydroxyprop-1-ynyl)-4-methoxyphenyl]methyl]-1-methylpiperazin-2-one
CID 64693098
1-ethyl-3-[(4-methoxy-3-nitrophenyl)methyl]imidazol-2-one
CID 116624304
1-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-3-propylimidazol-2-one
CID 80581760

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one?
The IUPAC name of 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one (CID 80582104) is 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one.
What is the SMILES notation for 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one?
The canonical SMILES for 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one is COc1ccc(Cn2ccn(C)c2=O)cc1C#CCN.
What is the InChIKey of 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one?
The InChIKey is FRNZQMZHHYLVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-17-8-9-18(15(17)19)11-12-5-6-14(20-2)13(10-12)4-3-7-16/h5-6,8-10H,7,11,16H2,1-2H3.
What are the key properties of 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one?
1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one has a molecular weight of 271.32 g/mol, XLogP of 0.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-aminoprop-1-ynyl)-4-methoxyphenyl]methyl]-3-methylimidazol-2-one is sourced from PubChem (CID 80582104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).