1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C22H34N2O3 — CID 110809566

IUPAC1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c(C)c1C
InChIInChI=1S/C22H34N2O3/c1-16-17(2)19(27-6)9-8-18(16)14-20(25)23-10-7-11-24(13-12-23)21(26)15-22(3,4)5/h8-9H,7,10-15H2,1-6H3
InChIKeyLCZFXHZSWSOSHW-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.35
Rot. Bonds4

About 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 110809566) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID110809566
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ccc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c(C)c1C
InChIInChI=1S/C22H34N2O3/c1-16-17(2)19(27-6)9-8-18(16)14-20(25)23-10-7-11-24(13-12-23)21(26)15-22(3,4)5/h8-9H,7,10-15H2,1-6H3
InChIKeyLCZFXHZSWSOSHW-UHFFFAOYSA-N
XLogP3.35
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Related Compounds

1-[4-[2-(2,4-dimethoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806370
2-ethyl-1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]piperazin-1-yl]butan-1-one
CID 110801838
1-[4-(2-methoxy-4,5-dimethylbenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110809491
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one
CID 70514709
3,3-dimethyl-1-[4-[2-(4-propan-2-yloxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809560
3-(4-methoxy-2,3-dimethylphenyl)-2-methyl-1-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 70514708
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
3,3-dimethyl-1-[4-[2-(1-methylindol-3-yl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110809561
2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
1-[4-[2-(4-methoxy-3-methylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807403
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
1-(azetidin-1-yl)-2-(4-bromo-2-methoxyphenyl)ethanone
CID 155293575

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 110809566) is 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is COc1ccc(CC(=O)N2CCCN(C(=O)CC(C)(C)C)CC2)c(C)c1C.
What is the InChIKey of 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is LCZFXHZSWSOSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-16-17(2)19(27-6)9-8-18(16)14-20(25)23-10-7-11-24(13-12-23)21(26)15-22(3,4)5/h8-9H,7,10-15H2,1-6H3.
What are the key properties of 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 374.53 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-methoxy-2,3-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 110809566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).