(3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone

C22H28N2O — CID 54013186

IUPAC(3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCNCCC2c2cccc(C)c2C)c1
InChIInChI=1S/C22H28N2O/c1-15-12-16(2)14-19(13-15)22(25)24-11-10-23-9-8-21(24)20-7-5-6-17(3)18(20)4/h5-7,12-14,21,23H,8-11H2,1-4H3
InChIKeyKTUPQLYGZSURAJ-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.10
Rot. Bonds2

About (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone

(3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 54013186) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID54013186
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name(3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)cc(C(=O)N2CCNCCC2c2cccc(C)c2C)c1
InChIInChI=1S/C22H28N2O/c1-15-12-16(2)14-19(13-15)22(25)24-11-10-23-9-8-21(24)20-7-5-6-17(3)18(20)4/h5-7,12-14,21,23H,8-11H2,1-4H3
InChIKeyKTUPQLYGZSURAJ-UHFFFAOYSA-N
XLogP4.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119800987
[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-piperidin-3-ylmethanone
CID 119333493
[2-(2-methylphenyl)pyrrolidin-1-yl]-piperidin-4-ylmethanone
CID 60947724
3-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981915
2-[2-(2,3-dimethylphenyl)pyrrolidine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120976383
[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]-(6-methylpyrimidin-4-yl)methanone
CID 97326313
[2-(aminomethyl)piperazin-1-yl]-(3,5-dimethylphenyl)methanone
CID 113415445
(3,5-dimethylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994448
(3-aminophenyl)-[2-(2-methylphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119721832
[(2S)-2-(2,3-dimethylphenyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 124571225
2-(4-aminophenyl)-1-[2-(2,3-dimethylphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119800953
2-amino-1-[2-(2,3-dimethylphenyl)piperidin-1-yl]ethanone
CID 119336658

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone (CID 54013186) is (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone is Cc1cc(C)cc(C(=O)N2CCNCCC2c2cccc(C)c2C)c1.
What is the InChIKey of (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is KTUPQLYGZSURAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-15-12-16(2)14-19(13-15)22(25)24-11-10-23-9-8-21(24)20-7-5-6-17(3)18(20)4/h5-7,12-14,21,23H,8-11H2,1-4H3.
What are the key properties of (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone?
(3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 336.48 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)-[7-(2,3-dimethylphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 54013186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).