1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone

C22H29N3O2 — CID 110808027

IUPAC1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)Cc2cc(C)n(C)c2C)CC1
InChIInChI=1S/C22H29N3O2/c1-16-8-5-6-9-20(16)22(27)25-11-7-10-24(12-13-25)21(26)15-19-14-17(2)23(4)18(19)3/h5-6,8-9,14H,7,10-13,15H2,1-4H3
InChIKeySJHPDZFVMXVQMB-UHFFFAOYSA-N
MW367.49 g/mol
LogP2.87
Rot. Bonds3

About 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone

1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone (PubChem CID 110808027) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
PubChem CID110808027
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
SMILESCc1ccccc1C(=O)N1CCCN(C(=O)Cc2cc(C)n(C)c2C)CC1
InChIInChI=1S/C22H29N3O2/c1-16-8-5-6-9-20(16)22(27)25-11-7-10-24(12-13-25)21(26)15-19-14-17(2)23(4)18(19)3/h5-6,8-9,14H,7,10-13,15H2,1-4H3
InChIKeySJHPDZFVMXVQMB-UHFFFAOYSA-N
XLogP2.87
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 52.87
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
1-[4-(2,4-dimethylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110815046
(2-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802146
phenyl 4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809201
2-methyl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110806399
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-benzylpiperazin-1-yl)-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110773664
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110802364
1-[4-(4-fluoro-3-methylbenzoyl)piperazin-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 110814922
azepan-1-yl-(2-methylphenyl)methanone
CID 4616576
N-propyl-4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813965
2-thiophen-2-yl-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]piperazin-1-yl]ethanone
CID 110802602

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone (CID 110808027) is 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone is Cc1ccccc1C(=O)N1CCCN(C(=O)Cc2cc(C)n(C)c2C)CC1.
What is the InChIKey of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
The InChIKey is SJHPDZFVMXVQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16-8-5-6-9-20(16)22(27)25-11-7-10-24(12-13-25)21(26)15-19-14-17(2)23(4)18(19)3/h5-6,8-9,14H,7,10-13,15H2,1-4H3.
What are the key properties of 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone?
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone has a molecular weight of 367.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1,2,5-trimethylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110808027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).