2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone

C20H25N3O3 — CID 110809785

IUPAC2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C20H25N3O3/c1-26-18-8-3-2-6-16(18)14-19(24)22-10-5-11-23(13-12-22)20(25)15-17-7-4-9-21-17/h2-4,6-9,21H,5,10-15H2,1H3
InChIKeyRKDDIQJOCHRCCM-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.87
Rot. Bonds5

About 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone

2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110809785) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110809785
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESCOc1ccccc1CC(=O)N1CCCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C20H25N3O3/c1-26-18-8-3-2-6-16(18)14-19(24)22-10-5-11-23(13-12-22)20(25)15-17-7-4-9-21-17/h2-4,6-9,21H,5,10-15H2,1H3
InChIKeyRKDDIQJOCHRCCM-UHFFFAOYSA-N
XLogP1.87
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808662
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
1-[4-(2,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816643
methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
CID 110803431
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808372
1-[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenyl)ethanone
CID 110799375
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
3-phenyl-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110808352
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-[2-(2-methoxy-3,5-dimethylphenyl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815924
1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
ethyl 4-[2-(2-methoxyphenyl)acetyl]piperazine-1-carboxylate
CID 694651

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone (CID 110809785) is 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone is COc1ccccc1CC(=O)N1CCCN(C(=O)Cc2ccc[nH]2)CC1.
What is the InChIKey of 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is RKDDIQJOCHRCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-26-18-8-3-2-6-16(18)14-19(24)22-10-5-11-23(13-12-22)20(25)15-17-7-4-9-21-17/h2-4,6-9,21H,5,10-15H2,1H3.
What are the key properties of 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 355.44 g/mol, XLogP of 1.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110809785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).