1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol

C27H31NO3 — CID 6365587

IUPAC1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OCC)c(OCC(O)CNC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H31NO3/c1-3-11-21-16-17-25(30-4-2)26(18-21)31-20-24(29)19-28-27(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h3,5-18,24,27-29H,4,19-20H2,1-2H3/b11-3+
InChIKeyWQTKWGUIFPHNPG-QDEBKDIKSA-N
MW417.55 g/mol
LogP5.24
Rot. Bonds11

About 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol

1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol (PubChem CID 6365587) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol
PubChem CID6365587
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OCC)c(OCC(O)CNC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C27H31NO3/c1-3-11-21-16-17-25(30-4-2)26(18-21)31-20-24(29)19-28-27(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h3,5-18,24,27-29H,4,19-20H2,1-2H3/b11-3+
InChIKeyWQTKWGUIFPHNPG-QDEBKDIKSA-N
XLogP5.24
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-ethoxy-2-phenylmethoxy-4-[(E)-prop-1-enyl]benzene
CID 90367929
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
(E)-3-(3,4-diethoxyphenyl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 732816
(E)-3-(3,4-diethoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 732818
[2-ethoxy-5-[(Z)-prop-1-enyl]phenyl] acetate
CID 46865359
1-[[4-(2-methoxyethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 24580127
4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxybenzoic acid
CID 11144502
(E)-3-[4-[2-[[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]amino]ethoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 11236443
1-(propan-2-ylamino)-3-[2-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 11242136
1-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]-3-[methyl(3-phenylpropyl)amino]propan-2-ol
CID 55703546
1-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanyl-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 24579682
2-(2-ethoxyphenoxy)-1-phenylethanol
CID 60730563

Frequently Asked Questions

What is the IUPAC name of 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol (CID 6365587) is 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol is C/C=C/c1ccc(OCC)c(OCC(O)CNC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is WQTKWGUIFPHNPG-QDEBKDIKSA-N. The full InChI is InChI=1S/C27H31NO3/c1-3-11-21-16-17-25(30-4-2)26(18-21)31-20-24(29)19-28-27(22-12-7-5-8-13-22)23-14-9-6-10-15-23/h3,5-18,24,27-29H,4,19-20H2,1-2H3/b11-3+.
What are the key properties of 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 417.55 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzhydrylamino)-3-[2-ethoxy-5-[(E)-prop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 6365587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).