4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile

C19H26N4O2 — CID 56815669

IUPAC4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C(=O)N1CCOCC1)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H26N4O2/c1-16(19(24)23-11-13-25-14-12-23)21-7-2-8-22(10-9-21)18-5-3-17(15-20)4-6-18/h3-6,16H,2,7-14H2,1H3
InChIKeyXTWXJILEOFWMEY-UHFFFAOYSA-N
MW342.44 g/mol
LogP1.32
Rot. Bonds3

About 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile

4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 56815669) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID56815669
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESCC(C(=O)N1CCOCC1)N1CCCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C19H26N4O2/c1-16(19(24)23-11-13-25-14-12-23)21-7-2-8-22(10-9-21)18-5-3-17(15-20)4-6-18/h3-6,16H,2,7-14H2,1H3
InChIKeyXTWXJILEOFWMEY-UHFFFAOYSA-N
XLogP1.32
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[1-[4-(furan-2-carbonyl)piperazin-1-yl]-1-oxopropan-2-yl]-1,4-diazepan-1-yl]benzonitrile
CID 55851612
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
(2S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 92984644
5-[4-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazin-1-yl]pyridine-2-carbonitrile
CID 97055762
5-[4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazin-1-yl]pyridine-2-carbonitrile
CID 86778895
2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55850324
(2R)-1,2-bis(4-phenylpiperazin-1-yl)propan-1-one
CID 9250288
4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)benzonitrile
CID 11068507
5,6-dimethyl-3-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)piperazin-1-yl]pyridazine-4-carbonitrile
CID 133279892
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]propanamide
CID 55851349
2-methyl-2-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)piperazin-1-yl]propanenitrile
CID 60681866
4-[(3S,4S)-3-methyl-4-(morpholine-4-carbonyl)pyrrolidin-1-yl]benzonitrile
CID 128980853

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile (CID 56815669) is 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile is CC(C(=O)N1CCOCC1)N1CCCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is XTWXJILEOFWMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-16(19(24)23-11-13-25-14-12-23)21-7-2-8-22(10-9-21)18-5-3-17(15-20)4-6-18/h3-6,16H,2,7-14H2,1H3.
What are the key properties of 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 342.44 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 56815669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).