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

C31H29N3O2 — CID 44547475

IUPACbenzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCC(C)(C(=O)OCc1ccccc1)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C31H29N3O2/c1-31(2,30(35)36-21-23-8-4-3-5-9-23)29(34-19-18-32-22-34)25-13-15-27(16-14-25)33-28-17-12-24-10-6-7-11-26(24)20-28/h3-20,22,29,33H,21H2,1-2H3
InChIKeyGLPULBIVDYAUQN-UHFFFAOYSA-N
MW475.59 g/mol
LogP7.14
Rot. Bonds8

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

benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (PubChem CID 44547475) has the molecular formula C31H29N3O2 and a molecular weight of 475.59 g/mol. Its IUPAC name is benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.

Molecular Properties

Compound Namebenzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
PubChem CID44547475
Molecular FormulaC31H29N3O2
Molecular Weight475.59 g/mol
Exact Mass475.23
IUPAC Namebenzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCC(C)(C(=O)OCc1ccccc1)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C31H29N3O2/c1-31(2,30(35)36-21-23-8-4-3-5-9-23)29(34-19-18-32-22-34)25-13-15-27(16-14-25)33-28-17-12-24-10-6-7-11-26(24)20-28/h3-20,22,29,33H,21H2,1-2H3
InChIKeyGLPULBIVDYAUQN-UHFFFAOYSA-N
XLogP7.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 57.14
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-phenyl-4-[[3-[(4-phenylphenyl)methyl]imidazol-4-yl]methylamino]benzoate
CID 10116294
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]propanamide
CID 44547187
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
3-Imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-1-ylamino)-phenyl]-propionicAcid Methyl Ester
CID 44547336

Frequently Asked Questions

What is the IUPAC name of benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The IUPAC name of benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (CID 44547475) is benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.
What is the SMILES notation for benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The canonical SMILES for benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is CC(C)(C(=O)OCc1ccccc1)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1.
What is the InChIKey of benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The InChIKey is GLPULBIVDYAUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O2/c1-31(2,30(35)36-21-23-8-4-3-5-9-23)29(34-19-18-32-22-34)25-13-15-27(16-14-25)33-28-17-12-24-10-6-7-11-26(24)20-28/h3-20,22,29,33H,21H2,1-2H3.
What are the key properties of benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate has a molecular weight of 475.59 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is sourced from PubChem (CID 44547475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).