(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol

C23H32N2O3 — CID 97003615

IUPAC(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCCN(C[C@H](O)COc3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C23H32N2O3/c1-18-13-19(2)15-23(14-18)28-17-21(26)16-24-9-4-10-25(12-11-24)20-5-7-22(27-3)8-6-20/h5-8,13-15,21,26H,4,9-12,16-17H2,1-3H3/t21-/m0/s1
InChIKeyNOZKQOIPJFVTCX-NRFANRHFSA-N
MW384.52 g/mol
LogP3.26
Rot. Bonds7

About (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol

(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 97003615) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
PubChem CID97003615
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCCN(C[C@H](O)COc3cc(C)cc(C)c3)CC2)cc1
InChIInChI=1S/C23H32N2O3/c1-18-13-19(2)15-23(14-18)28-17-21(26)16-24-9-4-10-25(12-11-24)20-5-7-22(27-3)8-6-20/h5-8,13-15,21,26H,4,9-12,16-17H2,1-3H3/t21-/m0/s1
InChIKeyNOZKQOIPJFVTCX-NRFANRHFSA-N
XLogP3.26
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(3,5-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3386373
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propan-2-ol
CID 55832405
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818
(2R)-1-(2-tert-butyl-4-methoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 92946315
4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]benzohydrazide
CID 39899728
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590
(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-chloro-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2106519

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol (CID 97003615) is (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol is COc1ccc(N2CCCN(C[C@H](O)COc3cc(C)cc(C)c3)CC2)cc1.
What is the InChIKey of (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is NOZKQOIPJFVTCX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-18-13-19(2)15-23(14-18)28-17-21(26)16-24-9-4-10-25(12-11-24)20-5-7-22(27-3)8-6-20/h5-8,13-15,21,26H,4,9-12,16-17H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol?
(2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 384.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 97003615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).