phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate

C21H27N3O3 — CID 110809201

IUPACphenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCc1cc(CC(=O)N2CCCN(C(=O)Oc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C21H27N3O3/c1-16-14-18(17(2)22(16)3)15-20(25)23-10-7-11-24(13-12-23)21(26)27-19-8-5-4-6-9-19/h4-6,8-9,14H,7,10-13,15H2,1-3H3
InChIKeyUEFAXZAGZHLRCH-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.92
Rot. Bonds3

About phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate

phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate (PubChem CID 110809201) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
PubChem CID110809201
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namephenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
SMILESCc1cc(CC(=O)N2CCCN(C(=O)Oc3ccccc3)CC2)c(C)n1C
InChIInChI=1S/C21H27N3O3/c1-16-14-18(17(2)22(16)3)15-20(25)23-10-7-11-24(13-12-23)21(26)27-19-8-5-4-6-9-19/h4-6,8-9,14H,7,10-13,15H2,1-3H3
InChIKeyUEFAXZAGZHLRCH-UHFFFAOYSA-N
XLogP2.92
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110807993
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110808027
phenyl 4-methyl-1,4-diazepane-1-carboxylate
CID 60637805
2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110806399
1-(4-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110817082
phenyl 4-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]piperazine-1-carboxylate
CID 110658683
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965
phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
CID 110803602
2-thiophen-2-yl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110802602
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110803926

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate (CID 110809201) is phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate is Cc1cc(CC(=O)N2CCCN(C(=O)Oc3ccccc3)CC2)c(C)n1C.
What is the InChIKey of phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate?
The InChIKey is UEFAXZAGZHLRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-16-14-18(17(2)22(16)3)15-20(25)23-10-7-11-24(13-12-23)21(26)27-19-8-5-4-6-9-19/h4-6,8-9,14H,7,10-13,15H2,1-3H3.
What are the key properties of phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate?
phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate has a molecular weight of 369.47 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 110809201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).