methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate

C23H25N3O3 — CID 67772103

IUPACmethyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ncc[nH]2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C23H25N3O3/c1-15-11-16(2)13-19(12-15)22(27)26(3)20(23(28)29-4)14-17-5-7-18(8-6-17)21-24-9-10-25-21/h5-13,20H,14H2,1-4H3,(H,24,25)
InChIKeyZXQSKQYNMHNYQY-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.55
Rot. Bonds6

About methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate

methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate (PubChem CID 67772103) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate
PubChem CID67772103
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Namemethyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ncc[nH]2)cc1)N(C)C(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C23H25N3O3/c1-15-11-16(2)13-19(12-15)22(27)26(3)20(23(28)29-4)14-17-5-7-18(8-6-17)21-24-9-10-25-21/h5-13,20H,14H2,1-4H3,(H,24,25)
InChIKeyZXQSKQYNMHNYQY-UHFFFAOYSA-N
XLogP3.55
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate (CID 67772103) is methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate is COC(=O)C(Cc1ccc(-c2ncc[nH]2)cc1)N(C)C(=O)c1cc(C)cc(C)c1.
What is the InChIKey of methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate?
The InChIKey is ZXQSKQYNMHNYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-15-11-16(2)13-19(12-15)22(27)26(3)20(23(28)29-4)14-17-5-7-18(8-6-17)21-24-9-10-25-21/h5-13,20H,14H2,1-4H3,(H,24,25).
What are the key properties of methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate?
methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate has a molecular weight of 391.47 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,5-dimethylbenzoyl)-methylamino]-3-[4-(1H-imidazol-2-yl)phenyl]propanoate is sourced from PubChem (CID 67772103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).