3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol

C24H40N2O2 — CID 3774419

IUPAC3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
SMILESOC(CCN1CCCCCC1)c1ccc(C(O)CCN2CCCCCC2)cc1
InChIInChI=1S/C24H40N2O2/c27-23(13-19-25-15-5-1-2-6-16-25)21-9-11-22(12-10-21)24(28)14-20-26-17-7-3-4-8-18-26/h9-12,23-24,27-28H,1-8,13-20H2
InChIKeyQHCZNMCBCSOTAT-UHFFFAOYSA-N
MW388.60 g/mol
LogP4.29
Rot. Bonds8

About 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol

3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol (PubChem CID 3774419) has the molecular formula C24H40N2O2 and a molecular weight of 388.60 g/mol. Its IUPAC name is 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
PubChem CID3774419
Molecular FormulaC24H40N2O2
Molecular Weight388.60 g/mol
Exact Mass388.31
IUPAC Name3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol
SMILESOC(CCN1CCCCCC1)c1ccc(C(O)CCN2CCCCCC2)cc1
InChIInChI=1S/C24H40N2O2/c27-23(13-19-25-15-5-1-2-6-16-25)21-9-11-22(12-10-21)24(28)14-20-26-17-7-3-4-8-18-26/h9-12,23-24,27-28H,1-8,13-20H2
InChIKeyQHCZNMCBCSOTAT-UHFFFAOYSA-N
XLogP4.29
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.60
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylsulfanylphenyl)-3-piperidin-1-ylpropan-1-ol
CID 82074348
1-(4-phenylphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70278414
(1S)-3-pyrrolidin-1-yl-1-[4-(trifluoromethyl)phenyl]propan-1-ol
CID 70247468
1-[4-(2-methylpropyl)phenyl]-3-pyrrolidin-1-ylpropan-1-ol
CID 112510765
3-(azepan-1-yl)-1-(4-chloro-3-methylphenyl)propan-1-ol
CID 82074595
3-(azepan-1-yl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 82105523
(1S)-1-(3-fluoro-4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70250173
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-1-ol
CID 70227798
1-(3,4-diethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-ol
CID 82073667
ethylcarbamic acid;1-phenyl-3-piperidin-1-ylpropan-1-ol;hydrobromide
CID 21153353
1-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-ol
CID 62644931
1-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 82073403

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol?
The IUPAC name of 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol (CID 3774419) is 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol?
The canonical SMILES for 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol is OC(CCN1CCCCCC1)c1ccc(C(O)CCN2CCCCCC2)cc1.
What is the InChIKey of 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol?
The InChIKey is QHCZNMCBCSOTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2/c27-23(13-19-25-15-5-1-2-6-16-25)21-9-11-22(12-10-21)24(28)14-20-26-17-7-3-4-8-18-26/h9-12,23-24,27-28H,1-8,13-20H2.
What are the key properties of 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol?
3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol has a molecular weight of 388.60 g/mol, XLogP of 4.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-1-[4-[3-(azepan-1-yl)-1-hydroxypropyl]phenyl]propan-1-ol is sourced from PubChem (CID 3774419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).