2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one

C18H29N3O2 — CID 110806399

IUPAC2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c(C)n1C
InChIInChI=1S/C18H29N3O2/c1-13(2)18(23)21-8-6-7-20(9-10-21)17(22)12-16-11-14(3)19(5)15(16)4/h11,13H,6-10,12H2,1-5H3
InChIKeyYQORLJRSVUPFLX-UHFFFAOYSA-N
MW319.45 g/mol
LogP1.90
Rot. Bonds3

About 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one

2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110806399) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110806399
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESCc1cc(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c(C)n1C
InChIInChI=1S/C18H29N3O2/c1-13(2)18(23)21-8-6-7-20(9-10-21)17(22)12-16-11-14(3)19(5)15(16)4/h11,13H,6-10,12H2,1-5H3
InChIKeyYQORLJRSVUPFLX-UHFFFAOYSA-N
XLogP1.90
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110807993
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110808027
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110817082
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110803926
phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809201
2-thiophen-2-yl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110802602
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110815046
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110801271
1-[4-[2-(1,2-dimethylindol-3-yl)acetyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806360
3-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110814648

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 110806399) is 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one is Cc1cc(CC(=O)N2CCCN(C(=O)C(C)C)CC2)c(C)n1C.
What is the InChIKey of 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is YQORLJRSVUPFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-13(2)18(23)21-8-6-7-20(9-10-21)17(22)12-16-11-14(3)19(5)15(16)4/h11,13H,6-10,12H2,1-5H3.
What are the key properties of 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 319.45 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110806399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).