2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol

C26H30N2O3 — CID 58932623

IUPAC2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol
SMILESC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C26H30N2O3/c1-20(23-11-7-21(8-12-23)15-16-26(27,18-29)19-30)28-31-17-22-9-13-25(14-10-22)24-5-3-2-4-6-24/h2-14,29-30H,15-19,27H2,1H3/b28-20+
InChIKeyBAUVLORBKPOJHB-VFCFBJKWSA-N
MW418.54 g/mol
LogP3.91
Rot. Bonds10

About 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol

2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol (PubChem CID 58932623) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol
PubChem CID58932623
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol
SMILESC/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(CCC(N)(CO)CO)cc1
InChIInChI=1S/C26H30N2O3/c1-20(23-11-7-21(8-12-23)15-16-26(27,18-29)19-30)28-31-17-22-9-13-25(14-10-22)24-5-3-2-4-6-24/h2-14,29-30H,15-19,27H2,1H3/b28-20+
InChIKeyBAUVLORBKPOJHB-VFCFBJKWSA-N
XLogP3.91
TPSA88.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol?
The IUPAC name of 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol (CID 58932623) is 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol.
What is the SMILES notation for 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol?
The canonical SMILES for 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol is C/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(CCC(N)(CO)CO)cc1.
What is the InChIKey of 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol?
The InChIKey is BAUVLORBKPOJHB-VFCFBJKWSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-20(23-11-7-21(8-12-23)15-16-26(27,18-29)19-30)28-31-17-22-9-13-25(14-10-22)24-5-3-2-4-6-24/h2-14,29-30H,15-19,27H2,1H3/b28-20+.
What are the key properties of 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol?
2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol has a molecular weight of 418.54 g/mol, XLogP of 3.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[4-[(E)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]ethyl]propane-1,3-diol is sourced from PubChem (CID 58932623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).