3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one

C17H26N2O2 — CID 82136479

IUPAC3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one
SMILESCCOc1ccc(C)cc1C(=O)CCN1CCCNCC1
InChIInChI=1S/C17H26N2O2/c1-3-21-17-6-5-14(2)13-15(17)16(20)7-11-19-10-4-8-18-9-12-19/h5-6,13,18H,3-4,7-12H2,1-2H3
InChIKeyRDPINWGSZPRDCB-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.26
Rot. Bonds6

About 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one

3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one (PubChem CID 82136479) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one
PubChem CID82136479
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one
SMILESCCOc1ccc(C)cc1C(=O)CCN1CCCNCC1
InChIInChI=1S/C17H26N2O2/c1-3-21-17-6-5-14(2)13-15(17)16(20)7-11-19-10-4-8-18-9-12-19/h5-6,13,18H,3-4,7-12H2,1-2H3
InChIKeyRDPINWGSZPRDCB-UHFFFAOYSA-N
XLogP2.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-one
CID 82262863
3-(1,4-diazepan-1-yl)-1-(2,5-dimethoxyphenyl)propan-1-one
CID 82064893
1-(5-methyl-2-prop-2-enoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052110
1-(5-chloro-2-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82051123
1-(4-ethoxynaphthalen-1-yl)-3-piperazin-1-ylpropan-1-one
CID 82263185
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
1-(5-methyl-2-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82263418
1-(2,3-dimethyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266393
1-(3-amino-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064900
1-(2-ethoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 58514237
1-(2-chloro-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82267623
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one?
The IUPAC name of 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one (CID 82136479) is 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one?
The canonical SMILES for 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one is CCOc1ccc(C)cc1C(=O)CCN1CCCNCC1.
What is the InChIKey of 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one?
The InChIKey is RDPINWGSZPRDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-21-17-6-5-14(2)13-15(17)16(20)7-11-19-10-4-8-18-9-12-19/h5-6,13,18H,3-4,7-12H2,1-2H3.
What are the key properties of 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one?
3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-yl)-1-(2-ethoxy-5-methylphenyl)propan-1-one is sourced from PubChem (CID 82136479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).