3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one

C20H25N3O2 — CID 110808352

IUPAC3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C20H25N3O2/c24-19(10-9-17-6-2-1-3-7-17)22-12-5-13-23(15-14-22)20(25)16-18-8-4-11-21-18/h1-4,6-8,11,21H,5,9-10,12-16H2
InChIKeyJMRVUKNGNALEFD-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.25
Rot. Bonds5

About 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one

3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110808352) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
PubChem CID110808352
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CCCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C20H25N3O2/c24-19(10-9-17-6-2-1-3-7-17)22-12-5-13-23(15-14-22)20(25)16-18-8-4-11-21-18/h1-4,6-8,11,21H,5,9-10,12-16H2
InChIKeyJMRVUKNGNALEFD-UHFFFAOYSA-N
XLogP2.25
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-(1H-pyrrol-2-yl)ethanone
CID 110810521
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808372
1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110800161
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816873
N-cyclopentyl-4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813914
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
2-(1H-pyrrol-2-yl)-1-[4-[2-(1,2,5-trimethylpyrrol-3-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110817082
4-(3-phenylpropanoyl)piperazine-1-carboxamide
CID 57085481
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 80665528

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one (CID 110808352) is 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CCCN(C(=O)Cc2ccc[nH]2)CC1.
What is the InChIKey of 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is JMRVUKNGNALEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c24-19(10-9-17-6-2-1-3-7-17)22-12-5-13-23(15-14-22)20(25)16-18-8-4-11-21-18/h1-4,6-8,11,21H,5,9-10,12-16H2.
What are the key properties of 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one?
3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 339.44 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110808352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).