2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone

C22H29N3O2 — CID 110816466

IUPAC2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccn(C)c3)CC2)cc1
InChIInChI=1S/C22H29N3O2/c1-17(2)19-5-7-20(8-6-19)22(27)25-11-4-10-24(13-14-25)21(26)15-18-9-12-23(3)16-18/h5-9,12,16-17H,4,10-11,13-15H2,1-3H3
InChIKeyNXCYXIKCJPISFM-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.07
Rot. Bonds4

About 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone

2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 110816466) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
PubChem CID110816466
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccn(C)c3)CC2)cc1
InChIInChI=1S/C22H29N3O2/c1-17(2)19-5-7-20(8-6-19)22(27)25-11-4-10-24(13-14-25)21(26)15-18-9-12-23(3)16-18/h5-9,12,16-17H,4,10-11,13-15H2,1-3H3
InChIKeyNXCYXIKCJPISFM-UHFFFAOYSA-N
XLogP3.07
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-2-(4-propan-2-ylphenyl)ethanone
CID 110815393
2-(1-methylpyrrol-3-yl)-1-[4-(4-propylbenzoyl)piperazin-1-yl]ethanone
CID 110815077
1-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 110802073
1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816557
3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798419
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816410
2-(4-ethoxyphenyl)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 108569229
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 63394284
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813882

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone (CID 110816466) is 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone is CC(C)c1ccc(C(=O)N2CCCN(C(=O)Cc3ccn(C)c3)CC2)cc1.
What is the InChIKey of 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is NXCYXIKCJPISFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-17(2)19-5-7-20(8-6-19)22(27)25-11-4-10-24(13-14-25)21(26)15-18-9-12-23(3)16-18/h5-9,12,16-17H,4,10-11,13-15H2,1-3H3.
What are the key properties of 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone?
2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 367.49 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110816466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).