4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile

C18H27N3O3 — CID 98788018

IUPAC4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C[C@@H](O)COCCO)CC2)cc1
InChIInChI=1S/C18H27N3O3/c19-12-16-2-4-17(5-3-16)13-20-6-1-7-21(9-8-20)14-18(23)15-24-11-10-22/h2-5,18,22-23H,1,6-11,13-15H2/t18-/m1/s1
InChIKeyUIOHWPAZJNCKTH-GOSISDBHSA-N
MW333.43 g/mol
LogP0.44
Rot. Bonds8

About 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile

4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 98788018) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID98788018
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C[C@@H](O)COCCO)CC2)cc1
InChIInChI=1S/C18H27N3O3/c19-12-16-2-4-17(5-3-16)13-20-6-1-7-21(9-8-20)14-18(23)15-24-11-10-22/h2-5,18,22-23H,1,6-11,13-15H2/t18-/m1/s1
InChIKeyUIOHWPAZJNCKTH-GOSISDBHSA-N
XLogP0.44
TPSA79.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(2R)-2-hydroxy-3-naphthalen-1-yloxypropyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 32601948
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CID 172660340
4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzonitrile
CID 43400997
4-[[4-(1-hydroxybutan-2-yl)piperazin-1-yl]methyl]benzonitrile
CID 71988686
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-prop-2-ynoxypropan-2-ol
CID 3870393
1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 13037800
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
(2S)-1-(4-benzylpiperazin-1-yl)-3-prop-2-ynoxypropan-2-ol
CID 29124487
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile (CID 98788018) is 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C[C@@H](O)COCCO)CC2)cc1.
What is the InChIKey of 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is UIOHWPAZJNCKTH-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27N3O3/c19-12-16-2-4-17(5-3-16)13-20-6-1-7-21(9-8-20)14-18(23)15-24-11-10-22/h2-5,18,22-23H,1,6-11,13-15H2/t18-/m1/s1.
What are the key properties of 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 333.43 g/mol, XLogP of 0.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2R)-2-hydroxy-3-(2-hydroxyethoxy)propyl]-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 98788018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).