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

C26H27N3O2 — CID 44547183

IUPACethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C26H27N3O2/c1-4-31-25(30)26(2,3)24(29-16-15-27-18-29)20-10-12-22(13-11-20)28-23-14-9-19-7-5-6-8-21(19)17-23/h5-18,24,28H,4H2,1-3H3
InChIKeyGJYCFJGZPVJOKR-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.96
Rot. Bonds7

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

ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (PubChem CID 44547183) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
PubChem CID44547183
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Nameethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C26H27N3O2/c1-4-31-25(30)26(2,3)24(29-16-15-27-18-29)20-10-12-22(13-11-20)28-23-14-9-19-7-5-6-8-21(19)17-23/h5-18,24,28H,4H2,1-3H3
InChIKeyGJYCFJGZPVJOKR-UHFFFAOYSA-N
XLogP5.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-3-(1,2,4-triazol-1-yl)propanoate
CID 44547033
Methyl anti-3-(1h-1-imidazolyl)-3-[4-(2-naphthylamino)phenyl]-2-methylpropanoate
CID 44547030
Methyl syn-3-(1h-1-imidazolyl)-3-[4-(2-naphthylamino)phenyl]-2-methylpropanoate
CID 44547031
3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoic acid
CID 44547182
Propan-2-yl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547184
Butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547185
3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]-N-propan-2-ylpropanamide
CID 44547186
3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanamide
CID 44547187
3-imidazol-1-yl-N,2,2-trimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanamide
CID 44547331
3-imidazol-1-yl-N,N,2,2-tetramethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanamide
CID 44547332
3-Imidazol-1-yl-3-[4-(6-methoxy-naphthalen-2-ylamino)-phenyl]-2,2-dimethyl-propionic acid methyl ester
CID 44547333
3-[4-(6-Hydroxy-naphthalen-2-ylamino)-phenyl]-3-imidazol-1-yl-2,2-dimethyl-propionic acid methyl ester
CID 44547334

Frequently Asked Questions

What is the IUPAC name of ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The IUPAC name of ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (CID 44547183) is ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.
What is the SMILES notation for ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The canonical SMILES for ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is CCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1.
What is the InChIKey of ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The InChIKey is GJYCFJGZPVJOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-4-31-25(30)26(2,3)24(29-16-15-27-18-29)20-10-12-22(13-11-20)28-23-14-9-19-7-5-6-8-21(19)17-23/h5-18,24,28H,4H2,1-3H3.
What are the key properties of ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate has a molecular weight of 413.52 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is sourced from PubChem (CID 44547183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).