1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

C25H34N2O4 — CID 55832405

IUPAC1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OCC(O)CN2CCCN(c3ccc(OC)cc3)CC2)c(OC)c1
InChIInChI=1S/C25H34N2O4/c1-4-6-20-7-12-24(25(17-20)30-3)31-19-22(28)18-26-13-5-14-27(16-15-26)21-8-10-23(29-2)11-9-21/h4,6-12,17,22,28H,5,13-16,18-19H2,1-3H3/b6-4+
InChIKeyAAVBJGRKFOVMSW-GQCTYLIASA-N
MW426.56 g/mol
LogP3.69
Rot. Bonds9

About 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol

1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (PubChem CID 55832405) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
PubChem CID55832405
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
SMILESC/C=C/c1ccc(OCC(O)CN2CCCN(c3ccc(OC)cc3)CC2)c(OC)c1
InChIInChI=1S/C25H34N2O4/c1-4-6-20-7-12-24(25(17-20)30-3)31-19-22(28)18-26-13-5-14-27(16-15-26)21-8-10-23(29-2)11-9-21/h4,6-12,17,22,28H,5,13-16,18-19H2,1-3H3/b6-4+
InChIKeyAAVBJGRKFOVMSW-GQCTYLIASA-N
XLogP3.69
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol;dihydrochloride
CID 45283603
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504
(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
CID 97003615
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(1,2,3,4,5,6,7,8-octahydrophenanthren-9-yloxy)propan-2-ol
CID 54764163
(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The IUPAC name of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol (CID 55832405) is 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is C/C=C/c1ccc(OCC(O)CN2CCCN(c3ccc(OC)cc3)CC2)c(OC)c1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
The InChIKey is AAVBJGRKFOVMSW-GQCTYLIASA-N. The full InChI is InChI=1S/C25H34N2O4/c1-4-6-20-7-12-24(25(17-20)30-3)31-19-22(28)18-26-13-5-14-27(16-15-26)21-8-10-23(29-2)11-9-21/h4,6-12,17,22,28H,5,13-16,18-19H2,1-3H3/b6-4+.
What are the key properties of 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol?
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol has a molecular weight of 426.56 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol is sourced from PubChem (CID 55832405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).