2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol

C27H35N3O2 — CID 136622049

IUPAC2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol
SMILESCCCCCCCCOc1ccc(/C(=N/CCCn2ccnc2)c2ccccc2)c(O)c1
InChIInChI=1S/C27H35N3O2/c1-2-3-4-5-6-10-20-32-24-14-15-25(26(31)21-24)27(23-12-8-7-9-13-23)29-16-11-18-30-19-17-28-22-30/h7-9,12-15,17,19,21-22,31H,2-6,10-11,16,18,20H2,1H3/b29-27+
InChIKeyQCWBQSMEFSDBRT-ORIPQNMZSA-N
MW433.60 g/mol
LogP6.26
Rot. Bonds14

About 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol

2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol (PubChem CID 136622049) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol.

Molecular Properties

Compound Name2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol
PubChem CID136622049
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol
SMILESCCCCCCCCOc1ccc(/C(=N/CCCn2ccnc2)c2ccccc2)c(O)c1
InChIInChI=1S/C27H35N3O2/c1-2-3-4-5-6-10-20-32-24-14-15-25(26(31)21-24)27(23-12-8-7-9-13-23)29-16-11-18-30-19-17-28-22-30/h7-9,12-15,17,19,21-22,31H,2-6,10-11,16,18,20H2,1H3/b29-27+
InChIKeyQCWBQSMEFSDBRT-ORIPQNMZSA-N
XLogP6.26
TPSA59.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(7-Methoxy-2-phenyl-chroman-4-yl)-1H-imidazole
CID 10267149
3-(1H-Imidazol-1-ylmethyl)-7-methoxy-4-phenyl-2H-chromen-2-one
CID 11739060
4-Imidazol-1-yl-2-phenyl-chroman-7-ol
CID 11779089
2,4-Trans-4'-hydroxy-4-imidazolyl-7-methoxyflavan, 3d
CID 54580299
2-Imidazol-1-yl-1-(4-phenoxyphenyl)ethanol
CID 53606
1,3-Benzenediol, 4,4'-[[3-(1H-imidazol-1-yl)propyl]carbonimidoyl]bis-
CID 136448590
1,3-Benzenediol, 4-[1-[[3-(1H-imidazol-1-yl)propyl]imino]ethyl]-
CID 136636003
2,4-Trans-3'-hydroxy-4-imidazolyl-7-methoxyflavan, 3a
CID 57340033
2,4-Trans-4',7-dihydroxy-4-imidazolyl-7-methoxyflavan, 3e
CID 57340035
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-5-imidazol-1-yl-2-phenylpent-1-enyl]phenol
CID 44532995
4-(1H-Imidazol-1-ylmethyl)-7-[(3-methylbenzyl)oxy]-2H-chromen-2-one
CID 51355428
4-(1H-Imidazol-1-ylmethyl)-7-[(4-methoxybenzyl)oxy]-2H-chromen-2-one
CID 51355704

Frequently Asked Questions

What is the IUPAC name of 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol?
The IUPAC name of 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol (CID 136622049) is 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol.
What is the SMILES notation for 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol?
The canonical SMILES for 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol is CCCCCCCCOc1ccc(/C(=N/CCCn2ccnc2)c2ccccc2)c(O)c1.
What is the InChIKey of 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol?
The InChIKey is QCWBQSMEFSDBRT-ORIPQNMZSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-2-3-4-5-6-10-20-32-24-14-15-25(26(31)21-24)27(23-12-8-7-9-13-23)29-16-11-18-30-19-17-28-22-30/h7-9,12-15,17,19,21-22,31H,2-6,10-11,16,18,20H2,1H3/b29-27+.
What are the key properties of 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol?
2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol has a molecular weight of 433.60 g/mol, XLogP of 6.26, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(3-imidazol-1-ylpropyl)-C-phenylcarbonimidoyl]-5-octoxyphenol is sourced from PubChem (CID 136622049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).