1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one

C19H28N2O4 — CID 110805906

IUPAC1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)Cc2cc(OC)c(OC)cc2C)CC1
InChIInChI=1S/C19H28N2O4/c1-5-18(22)20-7-6-8-21(10-9-20)19(23)13-15-12-17(25-4)16(24-3)11-14(15)2/h11-12H,5-10,13H2,1-4H3
InChIKeyKYBVBDNZXSVYMT-UHFFFAOYSA-N
MW348.44 g/mol
LogP2.03
Rot. Bonds5

About 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one

1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110805906) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110805906
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)Cc2cc(OC)c(OC)cc2C)CC1
InChIInChI=1S/C19H28N2O4/c1-5-18(22)20-7-6-8-21(10-9-20)19(23)13-15-12-17(25-4)16(24-3)11-14(15)2/h11-12H,5-10,13H2,1-4H3
InChIKeyKYBVBDNZXSVYMT-UHFFFAOYSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 110809430
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110806586
2-(4,5-dimethoxy-2-methylphenyl)-1-morpholin-4-ylethanone
CID 110770037
ethyl 4-[2-(2-methoxy-4,5-dimethylphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809096
1-[4-[2-(4-methoxy-2,5-dimethylphenyl)acetyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807420
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 110800534
1-pyrrolidin-1-yl-2-(2,4,5-trimethylphenyl)ethanone
CID 110769594
2-(5-chloro-4-methoxy-2-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone
CID 110809985
1-[4-(2,5-dimethoxy-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796597
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4,5-trimethylphenyl)ethanone
CID 110806605
2-(4-methoxy-2,5-dimethylphenyl)-1-morpholin-4-ylethanone
CID 110767973
1-[4-[2-(4-methoxy-3-propan-2-ylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805869

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 110805906) is 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)Cc2cc(OC)c(OC)cc2C)CC1.
What is the InChIKey of 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is KYBVBDNZXSVYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-18(22)20-7-6-8-21(10-9-20)19(23)13-15-12-17(25-4)16(24-3)11-14(15)2/h11-12H,5-10,13H2,1-4H3.
What are the key properties of 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 348.44 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110805906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).