(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone

C14H22N2O2 — CID 78819111

IUPAC(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCN(C)CC2)c1C
InChIInChI=1S/C14H22N2O2/c1-10-11(2)18-12(3)13(10)14(17)16-7-5-6-15(4)8-9-16/h5-9H2,1-4H3
InChIKeyONFXCOYTEZBSML-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.98
Rot. Bonds1

About (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone

(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone (PubChem CID 78819111) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone.

Molecular Properties

Compound Name(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
PubChem CID78819111
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
SMILESCc1oc(C)c(C(=O)N2CCCN(C)CC2)c1C
InChIInChI=1S/C14H22N2O2/c1-10-11(2)18-12(3)13(10)14(17)16-7-5-6-15(4)8-9-16/h5-9H2,1-4H3
InChIKeyONFXCOYTEZBSML-UHFFFAOYSA-N
XLogP1.98
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65152062
[4-(2-aminoethyl)piperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65151721
(4-bromopiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 80661462
[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 97002567
(4-pyrimidin-2-ylpiperazin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 17464213
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79403129
1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-3-carbothioamide
CID 65152792
2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile
CID 65153428
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,5-trimethylfuran-3-yl)methanone
CID 36674970
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 26786935
(4-bromo-3-methylpiperidin-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 114683229
(4-methyl-1,4-diazepan-1-yl)-(5-methyl-2-pyridinyl)methanone
CID 97240980

Frequently Asked Questions

What is the IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The IUPAC name of (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone (CID 78819111) is (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone.
What is the SMILES notation for (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The canonical SMILES for (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone is Cc1oc(C)c(C(=O)N2CCCN(C)CC2)c1C.
What is the InChIKey of (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
The InChIKey is ONFXCOYTEZBSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10-11(2)18-12(3)13(10)14(17)16-7-5-6-15(4)8-9-16/h5-9H2,1-4H3.
What are the key properties of (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone?
(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone has a molecular weight of 250.34 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone is sourced from PubChem (CID 78819111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).