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

C28H31N3O2 — CID 44547185

IUPACbutyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C28H31N3O2/c1-4-5-18-33-27(32)28(2,3)26(31-17-16-29-20-31)22-11-13-24(14-12-22)30-25-15-10-21-8-6-7-9-23(21)19-25/h6-17,19-20,26,30H,4-5,18H2,1-3H3
InChIKeyPRMYIDMFDBPNTK-UHFFFAOYSA-N
MW441.58 g/mol
LogP6.74
Rot. Bonds9

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

butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (PubChem CID 44547185) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.

Molecular Properties

Compound Namebutyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
PubChem CID44547185
Molecular FormulaC28H31N3O2
Molecular Weight441.58 g/mol
Exact Mass441.24
IUPAC Namebutyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C28H31N3O2/c1-4-5-18-33-27(32)28(2,3)26(31-17-16-29-20-31)22-11-13-24(14-12-22)30-25-15-10-21-8-6-7-9-23(21)19-25/h6-17,19-20,26,30H,4-5,18H2,1-3H3
InChIKeyPRMYIDMFDBPNTK-UHFFFAOYSA-N
XLogP6.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
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 butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The IUPAC name of butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (CID 44547185) is butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.
What is the SMILES notation for butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The canonical SMILES for butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is CCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1.
What is the InChIKey of butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The InChIKey is PRMYIDMFDBPNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-4-5-18-33-27(32)28(2,3)26(31-17-16-29-20-31)22-11-13-24(14-12-22)30-25-15-10-21-8-6-7-9-23(21)19-25/h6-17,19-20,26,30H,4-5,18H2,1-3H3.
What are the key properties of butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate has a molecular weight of 441.58 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is sourced from PubChem (CID 44547185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).