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

C20H25N3O4 — CID 110808662

IUPAC1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C20H25N3O4/c1-26-17-7-2-3-8-18(17)27-15-20(25)23-11-5-10-22(12-13-23)19(24)14-16-6-4-9-21-16/h2-4,6-9,21H,5,10-15H2,1H3
InChIKeyVJMLHDDZRLPPBK-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.71
Rot. Bonds6

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

1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone (PubChem CID 110808662) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
PubChem CID110808662
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
SMILESCOc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2ccc[nH]2)CC1
InChIInChI=1S/C20H25N3O4/c1-26-17-7-2-3-8-18(17)27-15-20(25)23-11-5-10-22(12-13-23)19(24)14-16-6-4-9-21-16/h2-4,6-9,21H,5,10-15H2,1H3
InChIKeyVJMLHDDZRLPPBK-UHFFFAOYSA-N
XLogP1.71
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809785
1-[4-(2-phenoxyacetyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808372
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
2-(4-ethoxyphenyl)-1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108547169
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-methylphenoxy)ethanone
CID 108547925
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
2-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]-2-oxoacetic acid
CID 2050367
4-[2-(2-methoxyphenoxy)acetyl]piperazine-1-carbothioamide
CID 2050365
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The IUPAC name of 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone (CID 110808662) is 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The canonical SMILES for 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone is COc1ccccc1OCC(=O)N1CCCN(C(=O)Cc2ccc[nH]2)CC1.
What is the InChIKey of 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
The InChIKey is VJMLHDDZRLPPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-26-17-7-2-3-8-18(17)27-15-20(25)23-11-5-10-22(12-13-23)19(24)14-16-6-4-9-21-16/h2-4,6-9,21H,5,10-15H2,1H3.
What are the key properties of 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone?
1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone has a molecular weight of 371.44 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone is sourced from PubChem (CID 110808662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).