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

C20H25N3O3 — CID 110816557

IUPAC1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)Cc3ccn(C)c3)CC2)c1
InChIInChI=1S/C20H25N3O3/c1-21-10-7-16(15-21)13-19(24)22-8-4-9-23(12-11-22)20(25)17-5-3-6-18(14-17)26-2/h3,5-7,10,14-15H,4,8-9,11-13H2,1-2H3
InChIKeyDRRISVAWKBDOOT-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.95
Rot. Bonds4

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

1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (PubChem CID 110816557) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
PubChem CID110816557
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCOc1cccc(C(=O)N2CCCN(C(=O)Cc3ccn(C)c3)CC2)c1
InChIInChI=1S/C20H25N3O3/c1-21-10-7-16(15-21)13-19(24)22-8-4-9-23(12-11-22)20(25)17-5-3-6-18(14-17)26-2/h3,5-7,10,14-15H,4,8-9,11-13H2,1-2H3
InChIKeyDRRISVAWKBDOOT-UHFFFAOYSA-N
XLogP1.95
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 38462830
1-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110816410
2-(2,5-dimethyl-1H-pyrrol-3-yl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816560
2-(3-methoxyphenyl)-1-[4-(3-methylbenzoyl)piperazin-1-yl]ethanone
CID 48868393
[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 110798483
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816466
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
3-[4-[2-(3-methoxyphenyl)acetyl]piperazine-1-carbonyl]benzonitrile
CID 48868562
3-(4-chlorophenyl)-1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544951
2-(3-methoxyphenyl)-1-(4-propyl-1,4-diazepan-1-yl)ethanone
CID 56822423
phenyl 4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxylate
CID 110803602

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (CID 110816557) is 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is COc1cccc(C(=O)N2CCCN(C(=O)Cc3ccn(C)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is DRRISVAWKBDOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-21-10-7-16(15-21)13-19(24)22-8-4-9-23(12-11-22)20(25)17-5-3-6-18(14-17)26-2/h3,5-7,10,14-15H,4,8-9,11-13H2,1-2H3.
What are the key properties of 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 355.44 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110816557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).