3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile

C24H28N4O2 — CID 24856010

IUPAC3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(C#N)c1
InChIInChI=1S/C24H28N4O2/c1-26-17-20-15-19(6-9-23(20)30-22-5-2-4-18(14-22)16-25)24(29)28-11-3-10-27(12-13-28)21-7-8-21/h2,4-6,9,14-15,21,26H,3,7-8,10-13,17H2,1H3
InChIKeyUWCGILLDYHOPEU-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.38
Rot. Bonds6

About 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile

3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile (PubChem CID 24856010) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile.

Molecular Properties

Compound Name3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
PubChem CID24856010
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Name3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile
SMILESCNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(C#N)c1
InChIInChI=1S/C24H28N4O2/c1-26-17-20-15-19(6-9-23(20)30-22-5-2-4-18(14-22)16-25)24(29)28-11-3-10-27(12-13-28)21-7-8-21/h2,4-6,9,14-15,21,26H,3,7-8,10-13,17H2,1H3
InChIKeyUWCGILLDYHOPEU-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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Related Compounds

(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2,3-dichlorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856079
(4-cyclopropyl-1,4-diazepan-1-yl)-[4-(2-fluorophenoxy)-3-(methylaminomethyl)phenyl]methanone
CID 24856108
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-yloxyphenyl]methanone
CID 24856103
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-[2-(trifluoromethoxy)phenoxy]phenyl]methanone
CID 24856046
[4-(4-chlorophenoxy)-3-[(cyclopropylmethylamino)methyl]phenyl]-(4-cyclopropyl-1,4-diazepan-1-yl)methanone
CID 68979223
3-[5-(4-cyclopropyl-1,4-diazepane-1-carbonyl)pyrazin-2-yl]oxybenzonitrile
CID 57494689
(4-cyclopropylpiperazin-1-yl)-[4-[(3,4-dichlorophenyl)methoxy]-3-(methylaminomethyl)phenyl]methanone
CID 24946138
(4-cyclopropyl-1,4-diazepan-1-yl)-[3-(methylaminomethyl)-4-pyridin-2-ylsulfanylphenyl]methanone
CID 24856083
3-(4-piperidin-1-ylpiperidine-1-carbonyl)benzonitrile
CID 51090890
(4-cycloheptylpiperazin-1-yl)-(3-methoxyphenyl)methanone
CID 113074909
3-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]benzonitrile
CID 110797001
(4-cyclobutyl-1,4-diazepan-1-yl)-(3-phenylmethoxyphenyl)methanone
CID 11175983

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The IUPAC name of 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile (CID 24856010) is 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile.
What is the SMILES notation for 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The canonical SMILES for 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile is CNCc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1cccc(C#N)c1.
What is the InChIKey of 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
The InChIKey is UWCGILLDYHOPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-26-17-20-15-19(6-9-23(20)30-22-5-2-4-18(14-22)16-25)24(29)28-11-3-10-27(12-13-28)21-7-8-21/h2,4-6,9,14-15,21,26H,3,7-8,10-13,17H2,1H3.
What are the key properties of 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile?
3-[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 3-[4-(4-cyclopropyl-1,4-diazepane-1-carbonyl)-2-(methylaminomethyl)phenoxy]benzonitrile is sourced from PubChem (CID 24856010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).