2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one

C17H26N2O2 — CID 82250793

IUPAC2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCNC(C)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-13-9-11-19(12-10-18-13)16(20)17(2,3)14-5-7-15(21-4)8-6-14/h5-8,13,18H,9-12H2,1-4H3
InChIKeyUMGNVCOPZXITEB-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.18
Rot. Bonds3

About 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one

2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 82250793) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID82250793
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one
SMILESCOc1ccc(C(C)(C)C(=O)N2CCNC(C)CC2)cc1
InChIInChI=1S/C17H26N2O2/c1-13-9-11-19(12-10-18-13)16(20)17(2,3)14-5-7-15(21-4)8-6-14/h5-8,13,18H,9-12H2,1-4H3
InChIKeyUMGNVCOPZXITEB-UHFFFAOYSA-N
XLogP2.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 94699665
2-(4-methoxyphenyl)-2-methyl-1-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]propan-1-one
CID 75383198
2-methyl-2-(4-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 76800407
2-(4-ethylphenyl)-2-methyl-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119578542
2-methyl-1-(3-methylpiperazin-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 119577501
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one
CID 113198091
(3R)-1-[2-(4-methoxyphenyl)-2-methylpropanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124685750
(3-methoxyphenyl)-(5-methyl-1,4-diazepan-1-yl)methanone
CID 82244663
(4-methoxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427852
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(4-methoxyphenyl)-2-methylpropan-1-one
CID 82038036
2-(4-methoxyphenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 110436668
2-methyl-2-[4-(2-methylpropoxy)phenyl]-1-piperazin-1-ylpropan-1-one
CID 95501063

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one (CID 82250793) is 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one is COc1ccc(C(C)(C)C(=O)N2CCNC(C)CC2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is UMGNVCOPZXITEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13-9-11-19(12-10-18-13)16(20)17(2,3)14-5-7-15(21-4)8-6-14/h5-8,13,18H,9-12H2,1-4H3.
What are the key properties of 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one?
2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-2-methyl-1-(5-methyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 82250793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).