2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile

C24H28N4O2 — CID 24856047

IUPAC2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C#N
InChIInChI=1S/C24H28N4O2/c1-26-17-20-15-18(7-10-23(20)30-22-6-3-2-5-19(22)16-25)24(29)28-12-4-11-27(13-14-28)21-8-9-21/h2-3,5-7,10,15,21,26H,4,8-9,11-14,17H2,1H3
InChIKeyXTALQXXENKAGEX-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.38
Rot. Bonds6

About 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile

2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile (PubChem CID 24856047) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
PubChem CID24856047
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C#N
InChIInChI=1S/C24H28N4O2/c1-26-17-20-15-18(7-10-23(20)30-22-6-3-2-5-19(22)16-25)24(29)28-12-4-11-27(13-14-28)21-8-9-21/h2-3,5-7,10,15,21,26H,4,8-9,11-14,17H2,1H3
InChIKeyXTALQXXENKAGEX-UHFFFAOYSA-N
XLogP3.38
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The IUPAC name of 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile (CID 24856047) is 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile.
What is the SMILES notation for 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The canonical SMILES for 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1C#N.
What is the InChIKey of 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The InChIKey is XTALQXXENKAGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-26-17-20-15-18(7-10-23(20)30-22-6-3-2-5-19(22)16-25)24(29)28-12-4-11-27(13-14-28)21-8-9-21/h2-3,5-7,10,15,21,26H,4,8-9,11-14,17H2,1H3.
What are the key properties of 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile has a molecular weight of 404.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile is sourced from PubChem (CID 24856047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).