methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate

C25H25N3O2 — CID 54581365

IUPACmethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
InChIKeyMTHVGGMOKYRPIO-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.57
Rot. Bonds6

About methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate

methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (PubChem CID 54581365) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
PubChem CID54581365
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Namemethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3
InChIKeyMTHVGGMOKYRPIO-UHFFFAOYSA-N
XLogP5.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The IUPAC name of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (CID 54581365) is methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.
What is the SMILES notation for methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The canonical SMILES for methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is COC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1.
What is the InChIKey of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The InChIKey is MTHVGGMOKYRPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-15-14-26-17-28)19-9-11-21(12-10-19)27-22-13-8-18-6-4-5-7-20(18)16-22/h4-17,23,27H,1-3H3.
What are the key properties of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate has a molecular weight of 399.49 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is sourced from PubChem (CID 54581365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).