2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile

C25H29N3O3 — CID 55939289

IUPAC2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C(Oc3ccccc3C#N)C(C)C)CC2)c1
InChIInChI=1S/C25H29N3O3/c1-18(2)23(31-22-11-5-4-9-21(22)17-26)25(30)28-13-7-12-27(14-15-28)24(29)20-10-6-8-19(3)16-20/h4-6,8-11,16,18,23H,7,12-15H2,1-3H3
InChIKeyIMOSRYVGYQJWJU-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.64
Rot. Bonds5

About 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile

2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile (PubChem CID 55939289) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
PubChem CID55939289
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
SMILESCc1cccc(C(=O)N2CCCN(C(=O)C(Oc3ccccc3C#N)C(C)C)CC2)c1
InChIInChI=1S/C25H29N3O3/c1-18(2)23(31-22-11-5-4-9-21(22)17-26)25(30)28-13-7-12-27(14-15-28)24(29)20-10-6-8-19(3)16-20/h4-6,8-11,16,18,23H,7,12-15H2,1-3H3
InChIKeyIMOSRYVGYQJWJU-UHFFFAOYSA-N
XLogP3.64
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(2-propan-2-ylphenoxy)propan-1-one
CID 108546579
2-[3-methyl-1-oxo-1-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]butan-2-yl]oxybenzonitrile
CID 55939657
2-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 95607137
2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55829905
2-[1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]oxybenzonitrile
CID 55939522
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271
2-[(2R)-1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 94069833
2-[3-methyl-1-oxo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]oxybenzonitrile
CID 86823266
2-[3-methyl-1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939418
(3-methylphenyl)-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077620
(2S)-2-amino-4-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]pentan-1-one
CID 119710666
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile?
The IUPAC name of 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile (CID 55939289) is 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile is Cc1cccc(C(=O)N2CCCN(C(=O)C(Oc3ccccc3C#N)C(C)C)CC2)c1.
What is the InChIKey of 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile?
The InChIKey is IMOSRYVGYQJWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-18(2)23(31-22-11-5-4-9-21(22)17-26)25(30)28-13-7-12-27(14-15-28)24(29)20-10-6-8-19(3)16-20/h4-6,8-11,16,18,23H,7,12-15H2,1-3H3.
What are the key properties of 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile?
2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile has a molecular weight of 419.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile is sourced from PubChem (CID 55939289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).