2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate

C20H25N3O3 — CID 163265487

IUPAC2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)n1cncc1C(C)c1cccc(C)c1C
InChIInChI=1S/C20H25N3O3/c1-13(2)19(24)26-10-9-22-20(25)23-12-21-11-18(23)16(5)17-8-6-7-14(3)15(17)4/h6-8,11-12,16H,1,9-10H2,2-5H3,(H,22,25)
InChIKeyHJVSHJUHKNUOJA-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.33
Rot. Bonds6

About 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate

2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate (PubChem CID 163265487) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate
PubChem CID163265487
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCNC(=O)n1cncc1C(C)c1cccc(C)c1C
InChIInChI=1S/C20H25N3O3/c1-13(2)19(24)26-10-9-22-20(25)23-12-21-11-18(23)16(5)17-8-6-7-14(3)15(17)4/h6-8,11-12,16H,1,9-10H2,2-5H3,(H,22,25)
InChIKeyHJVSHJUHKNUOJA-UHFFFAOYSA-N
XLogP3.33
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl prop-2-enoate
CID 163265483
2-(imidazole-1-carbonylamino)ethyl 2-methylprop-2-enoate
CID 67424696
2-(1-naphthalen-1-ylethylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 102245385
2-[[(1R)-1-naphthalen-1-ylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 101255045
2-(2,3-dimethylphenoxy)ethyl 2-methylprop-2-enoate
CID 151897080
2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoylamino]ethyl 2-methylprop-2-enoate
CID 102076658
2-[[4-(2-phenylethyl)piperazine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate
CID 171816273
2-(2-methoxypropanoylamino)ethyl 2-methylprop-2-enoate
CID 89184726
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-(pyrimidin-2-ylcarbamoylamino)ethyl 2-methylprop-2-enoate
CID 66827300
CID 66674903
CID 66674903
2-[[4-(2,4,5-trimethylhexan-3-yl)phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 156746803

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate (CID 163265487) is 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCNC(=O)n1cncc1C(C)c1cccc(C)c1C.
What is the InChIKey of 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate?
The InChIKey is HJVSHJUHKNUOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-13(2)19(24)26-10-9-22-20(25)23-12-21-11-18(23)16(5)17-8-6-7-14(3)15(17)4/h6-8,11-12,16H,1,9-10H2,2-5H3,(H,22,25).
What are the key properties of 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate?
2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate has a molecular weight of 355.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(2,3-dimethylphenyl)ethyl]imidazole-1-carbonyl]amino]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 163265487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).