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

C18H24N4O2 — CID 56812945

IUPAC4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CC(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C18H24N4O2/c19-14-16-2-4-17(5-3-16)21-7-1-6-20(8-9-21)15-18(23)22-10-12-24-13-11-22/h2-5H,1,6-13,15H2
InChIKeyRMHUBLCKRTUHGC-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.93
Rot. Bonds3

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

4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 56812945) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID56812945
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(CC(=O)N3CCOCC3)CC2)cc1
InChIInChI=1S/C18H24N4O2/c19-14-16-2-4-17(5-3-16)21-7-1-6-20(8-9-21)15-18(23)22-10-12-24-13-11-22/h2-5H,1,6-13,15H2
InChIKeyRMHUBLCKRTUHGC-UHFFFAOYSA-N
XLogP0.93
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile (CID 56812945) is 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(CC(=O)N3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is RMHUBLCKRTUHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c19-14-16-2-4-17(5-3-16)21-7-1-6-20(8-9-21)15-18(23)22-10-12-24-13-11-22/h2-5H,1,6-13,15H2.
What are the key properties of 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile?
4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 328.42 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-morpholin-4-yl-2-oxoethyl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 56812945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).