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

C24H28N4O2 — CID 24855981

IUPAC4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C#N)cc1
InChIInChI=1S/C24H28N4O2/c1-26-17-20-15-19(5-10-23(20)30-22-8-3-18(16-25)4-9-22)24(29)28-12-2-11-27(13-14-28)21-6-7-21/h3-5,8-10,15,21,26H,2,6-7,11-14,17H2,1H3
InChIKeyNLHDACBKUHRZEW-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.38
Rot. Bonds6

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

4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile (PubChem CID 24855981) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
PubChem CID24855981
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C#N)cc1
InChIInChI=1S/C24H28N4O2/c1-26-17-20-15-19(5-10-23(20)30-22-8-3-18(16-25)4-9-22)24(29)28-12-2-11-27(13-14-28)21-6-7-21/h3-5,8-10,15,21,26H,2,6-7,11-14,17H2,1H3
InChIKeyNLHDACBKUHRZEW-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

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

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Related Compounds

(4-Cyclopropyl-[1,4]diazepan-1-yl)-[4-(3,4-dichloro-phenoxy)-3-methylaminomethyl-phenyl]-methanone
CID 24855884
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethyl)phenoxy]phenyl]methanone
CID 24855886
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24855918
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-phenoxyphenyl]methanone
CID 24855949
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(3-methyl-4-methylsulfanylphenoxy)phenyl]methanone
CID 24855952
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-(4-methylsulfanylphenoxy)phenyl]methanone
CID 24855953
[4-(3-Chloro-4-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855979
[4-(4-Chloro-2-fluorophenoxy)-3-(methylaminomethyl)phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 24855980
3-[4-(4-Cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
CID 24856010
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(4-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856012
(4-Cyclopropyl-1,4-diazepan-1-yl)-[4-(3-methoxyphenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856014
(4-Cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[4-(trifluoromethylsulfanyl)phenoxy]phenyl]methanone
CID 24856015

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The IUPAC name of 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile (CID 24855981) is 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The canonical SMILES for 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccc(C#N)cc1.
What is the InChIKey of 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The InChIKey is NLHDACBKUHRZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-26-17-20-15-19(5-10-23(20)30-22-8-3-18(16-25)4-9-22)24(29)28-12-2-11-27(13-14-28)21-6-7-21/h3-5,8-10,15,21,26H,2,6-7,11-14,17H2,1H3.
What are the key properties of 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
4-[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 4-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile is sourced from PubChem (CID 24855981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).