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

C25H25N3O2 — CID 44547336

IUPACmethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2cccc3ccccc23)cc1)n1ccnc1
InChIInChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-16-15-26-17-28)19-11-13-20(14-12-19)27-22-10-6-8-18-7-4-5-9-21(18)22/h4-17,23,27H,1-3H3
InChIKeyLPYACPINNUETJT-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.57
Rot. Bonds6

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

methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate (PubChem CID 44547336) 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-1-ylamino)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate
PubChem CID44547336
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Namemethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate
SMILESCOC(=O)C(C)(C)C(c1ccc(Nc2cccc3ccccc23)cc1)n1ccnc1
InChIInChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-16-15-26-17-28)19-11-13-20(14-12-19)27-22-10-6-8-18-7-4-5-9-21(18)22/h4-17,23,27H,1-3H3
InChIKeyLPYACPINNUETJT-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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Related Compounds

Ethyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
CID 44547183
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate?
The IUPAC name of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate (CID 44547336) is methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate.
What is the SMILES notation for methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate?
The canonical SMILES for methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate is COC(=O)C(C)(C)C(c1ccc(Nc2cccc3ccccc23)cc1)n1ccnc1.
What is the InChIKey of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate?
The InChIKey is LPYACPINNUETJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-25(2,24(29)30-3)23(28-16-15-26-17-28)19-11-13-20(14-12-19)27-22-10-6-8-18-7-4-5-9-21(18)22/h4-17,23,27H,1-3H3.
What are the key properties of methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)phenyl]propanoate?
methyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-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-1-ylamino)phenyl]propanoate is sourced from PubChem (CID 44547336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).