1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile

C25H32N4O2 — CID 175644872

IUPAC1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile
SMILESN#CC1CN(Cc2cccc(OCC(O)CN3CCCN(c4ccccc4)CC3)c2)C1
InChIInChI=1S/C25H32N4O2/c26-15-22-17-28(18-22)16-21-6-4-9-25(14-21)31-20-24(30)19-27-10-5-11-29(13-12-27)23-7-2-1-3-8-23/h1-4,6-9,14,22,24,30H,5,10-13,16-20H2
InChIKeyJZZGKBAXNALJJN-UHFFFAOYSA-N
MW420.56 g/mol
LogP2.59
Rot. Bonds8

About 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile

1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile (PubChem CID 175644872) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile
PubChem CID175644872
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile
SMILESN#CC1CN(Cc2cccc(OCC(O)CN3CCCN(c4ccccc4)CC3)c2)C1
InChIInChI=1S/C25H32N4O2/c26-15-22-17-28(18-22)16-21-6-4-9-25(14-21)31-20-24(30)19-27-10-5-11-29(13-12-27)23-7-2-1-3-8-23/h1-4,6-9,14,22,24,30H,5,10-13,16-20H2
InChIKeyJZZGKBAXNALJJN-UHFFFAOYSA-N
XLogP2.59
TPSA62.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile with MolForge

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Related Compounds

(2R)-1-(azepan-1-yl)-3-[3-(azetidin-1-ylmethyl)phenoxy]propan-2-ol
CID 97274515
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-[3-[[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]methyl]phenoxy]-3-(azocan-1-yl)propan-2-ol
CID 172656826
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
(2R)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285580
(2S)-1-(azepan-1-yl)-3-[3-[(4-fluoropiperidin-1-yl)methyl]phenoxy]propan-2-ol
CID 97285581
1-(azepan-1-yl)-3-[3-(1,4-oxazepan-4-ylmethyl)phenoxy]propan-2-ol
CID 72839922
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 102601860
1-(6-bromonaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2949531
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
(2S)-1-[3-(1,3-dihydroisoindol-2-ylmethyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 97271303

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile?
The IUPAC name of 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile (CID 175644872) is 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile is N#CC1CN(Cc2cccc(OCC(O)CN3CCCN(c4ccccc4)CC3)c2)C1.
What is the InChIKey of 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile?
The InChIKey is JZZGKBAXNALJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c26-15-22-17-28(18-22)16-21-6-4-9-25(14-21)31-20-24(30)19-27-10-5-11-29(13-12-27)23-7-2-1-3-8-23/h1-4,6-9,14,22,24,30H,5,10-13,16-20H2.
What are the key properties of 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile?
1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile has a molecular weight of 420.56 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-hydroxy-3-(4-phenyl-1,4-diazepan-1-yl)propoxy]phenyl]methyl]azetidine-3-carbonitrile is sourced from PubChem (CID 175644872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).