2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol

C20H21N3O2 — CID 135465940

IUPAC2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C(=N/[C@H](C)Cc2cnc[nH]2)c2ccccc2)c1
InChIInChI=1S/C20H21N3O2/c1-14(10-16-12-21-13-22-16)23-20(15-6-4-3-5-7-15)18-11-17(25-2)8-9-19(18)24/h3-9,11-14,24H,10H2,1-2H3,(H,21,22)/b23-20+/t14-/m1/s1
InChIKeyXBCPVDFKYVLWJJ-RABPHWAWSA-N
MW335.41 g/mol
LogP3.59
Rot. Bonds6

About 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol

2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol (PubChem CID 135465940) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol.

Molecular Properties

Compound Name2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol
PubChem CID135465940
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol
SMILESCOc1ccc(O)c(/C(=N/[C@H](C)Cc2cnc[nH]2)c2ccccc2)c1
InChIInChI=1S/C20H21N3O2/c1-14(10-16-12-21-13-22-16)23-20(15-6-4-3-5-7-15)18-11-17(25-2)8-9-19(18)24/h3-9,11-14,24H,10H2,1-2H3,(H,21,22)/b23-20+/t14-/m1/s1
InChIKeyXBCPVDFKYVLWJJ-RABPHWAWSA-N
XLogP3.59
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol?
The IUPAC name of 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol (CID 135465940) is 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol.
What is the SMILES notation for 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol?
The canonical SMILES for 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol is COc1ccc(O)c(/C(=N/[C@H](C)Cc2cnc[nH]2)c2ccccc2)c1.
What is the InChIKey of 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol?
The InChIKey is XBCPVDFKYVLWJJ-RABPHWAWSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-14(10-16-12-21-13-22-16)23-20(15-6-4-3-5-7-15)18-11-17(25-2)8-9-19(18)24/h3-9,11-14,24H,10H2,1-2H3,(H,21,22)/b23-20+/t14-/m1/s1.
What are the key properties of 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol?
2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol has a molecular weight of 335.41 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(2R)-1-(1H-imidazol-5-yl)propan-2-yl]-C-phenylcarbonimidoyl]-4-methoxyphenol is sourced from PubChem (CID 135465940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).