[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

C20H27N3O2 — CID 134706799

IUPAC[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(C(C)CCN2CCCN(C(=O)c3ccccn3)CC2)o1
InChIInChI=1S/C20H27N3O2/c1-16(19-8-7-17(2)25-19)9-13-22-11-5-12-23(15-14-22)20(24)18-6-3-4-10-21-18/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3
InChIKeyJDAHKBTYWDQFQB-UHFFFAOYSA-N
MW341.46 g/mol
LogP3.32
Rot. Bonds5

About [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone

[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (PubChem CID 134706799) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
PubChem CID134706799
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
SMILESCc1ccc(C(C)CCN2CCCN(C(=O)c3ccccn3)CC2)o1
InChIInChI=1S/C20H27N3O2/c1-16(19-8-7-17(2)25-19)9-13-22-11-5-12-23(15-14-22)20(24)18-6-3-4-10-21-18/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3
InChIKeyJDAHKBTYWDQFQB-UHFFFAOYSA-N
XLogP3.32
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-(1,3-thiazol-4-yl)methanone
CID 134698395
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 63394596
N-methyl-N-phenyl-2-[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 47809870
[4-[1-[(3R)-3-(5-methylfuran-2-yl)butyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25446255
[4-[(2S)-2-(4-fluorophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 95582482
pyridin-2-yl-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816030
[4-(piperidine-1-carbonyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 30346280
1-[3-(5-methylfuran-2-yl)butyl]piperidine-4-carboxamide
CID 44828082
N-butan-2-yl-2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetamide
CID 134049016
N-(4-butan-2-ylphenyl)-4-(pyridine-2-carbonyl)-1,4-diazepane-1-carboxamide
CID 59143410
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-pyridin-2-ylmethanone
CID 110807707
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028

Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone (CID 134706799) is [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is Cc1ccc(C(C)CCN2CCCN(C(=O)c3ccccn3)CC2)o1.
What is the InChIKey of [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
The InChIKey is JDAHKBTYWDQFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-16(19-8-7-17(2)25-19)9-13-22-11-5-12-23(15-14-22)20(24)18-6-3-4-10-21-18/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3.
What are the key properties of [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone?
[4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone has a molecular weight of 341.46 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-methylfuran-2-yl)butyl]-1,4-diazepan-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 134706799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).