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

C29H33N3O2 — CID 44547476

IUPACpentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCCCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C29H33N3O2/c1-4-5-8-19-34-28(33)29(2,3)27(32-18-17-30-21-32)23-12-14-25(15-13-23)31-26-16-11-22-9-6-7-10-24(22)20-26/h6-7,9-18,20-21,27,31H,4-5,8,19H2,1-3H3
InChIKeyHWUQWWJQASMRAY-UHFFFAOYSA-N
MW455.60 g/mol
LogP7.13
Rot. Bonds10

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

pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (PubChem CID 44547476) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.

Molecular Properties

Compound Namepentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
PubChem CID44547476
Molecular FormulaC29H33N3O2
Molecular Weight455.60 g/mol
Exact Mass455.26
IUPAC Namepentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate
SMILESCCCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1
InChIInChI=1S/C29H33N3O2/c1-4-5-8-19-34-28(33)29(2,3)27(32-18-17-30-21-32)23-12-14-25(15-13-23)31-26-16-11-22-9-6-7-10-24(22)20-26/h6-7,9-18,20-21,27,31H,4-5,8,19H2,1-3H3
InChIKeyHWUQWWJQASMRAY-UHFFFAOYSA-N
XLogP7.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 57.13
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 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 pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The IUPAC name of pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate (CID 44547476) is pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate.
What is the SMILES notation for pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The canonical SMILES for pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is CCCCCOC(=O)C(C)(C)C(c1ccc(Nc2ccc3ccccc3c2)cc1)n1ccnc1.
What is the InChIKey of pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
The InChIKey is HWUQWWJQASMRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-4-5-8-19-34-28(33)29(2,3)27(32-18-17-30-21-32)23-12-14-25(15-13-23)31-26-16-11-22-9-6-7-10-24(22)20-26/h6-7,9-18,20-21,27,31H,4-5,8,19H2,1-3H3.
What are the key properties of pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate?
pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate has a molecular weight of 455.60 g/mol, XLogP of 7.13, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3-imidazol-1-yl-2,2-dimethyl-3-[4-(naphthalen-2-ylamino)phenyl]propanoate is sourced from PubChem (CID 44547476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).