(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone

C21H25N3O3 — CID 110808477

IUPAC(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCCOc1ccc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-2-15-27-19-8-6-17(7-9-19)20(25)23-11-4-12-24(14-13-23)21(26)18-5-3-10-22-16-18/h3,5-10,16H,2,4,11-15H2,1H3
InChIKeyOIOKVIKDCLYWMK-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.86
Rot. Bonds5

About (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone

(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808477) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808477
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCCOc1ccc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-2-15-27-19-8-6-17(7-9-19)20(25)23-11-4-12-24(14-13-23)21(26)18-5-3-10-22-16-18/h3,5-10,16H,2,4,11-15H2,1H3
InChIKeyOIOKVIKDCLYWMK-UHFFFAOYSA-N
XLogP2.86
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798519
1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 84550235
(4-propoxyphenyl)-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 38786072
1-[4-(4-pentoxybenzoyl)piperazin-1-yl]-2-pyridin-3-ylethanone
CID 58347771
cyclopentyl-[4-(4-propoxybenzoyl)piperazin-1-yl]methanone
CID 110801609
oxolan-2-yl-[4-(4-propoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807125
N-propan-2-yl-4-[4-(pyridine-3-carbonyl)piperazine-1-carbonyl]benzamide
CID 136519238
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-3-ylmethanone
CID 110808437
(4-cyclohexylpiperazin-1-yl)-(4-propoxyphenyl)methanone
CID 17249054
(4-propoxyphenyl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 17013548
(3,4-difluorophenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798837

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808477) is (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is CCCOc1ccc(C(=O)N2CCCN(C(=O)c3cccnc3)CC2)cc1.
What is the InChIKey of (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OIOKVIKDCLYWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-15-27-19-8-6-17(7-9-19)20(25)23-11-4-12-24(14-13-23)21(26)18-5-3-10-22-16-18/h3,5-10,16H,2,4,11-15H2,1H3.
What are the key properties of (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 367.45 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).