(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone

C12H18N2O2 — CID 82242304

IUPAC(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone
SMILESCC1(C)CNCCCN1C(=O)c1ccco1
InChIInChI=1S/C12H18N2O2/c1-12(2)9-13-6-4-7-14(12)11(15)10-5-3-8-16-10/h3,5,8,13H,4,6-7,9H2,1-2H3
InChIKeyOLGRVDQNDSLYBI-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.49
Rot. Bonds1

About (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone

(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone (PubChem CID 82242304) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone.

Molecular Properties

Compound Name(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone
PubChem CID82242304
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone
SMILESCC1(C)CNCCCN1C(=O)c1ccco1
InChIInChI=1S/C12H18N2O2/c1-12(2)9-13-6-4-7-14(12)11(15)10-5-3-8-16-10/h3,5,8,13H,4,6-7,9H2,1-2H3
InChIKeyOLGRVDQNDSLYBI-UHFFFAOYSA-N
XLogP1.49
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

furan-2-yl-(3-methylpyrrolidin-3-yl)methanone
CID 116570107
(5-bromofuran-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 65462950
6-(furan-2-carbonyl)-2-methyl-2,6-diazaspiro[4.5]decan-3-one
CID 134073885
(5-amino-2,2-dimethylpiperidin-1-yl)-(furan-2-yl)methanone
CID 115269514
azepan-1-yl(furan-2-yl)methanone
CID 5200992
(2,2-dimethylpiperazin-1-yl)-(4-methylphenyl)methanone
CID 65462539
3-azaspiro[5.5]undecan-3-yl(furan-2-yl)methanone
CID 62867411
2,3-dihydro-1,4-benzodioxin-6-yl-(2,2-dimethylpiperazin-1-yl)methanone
CID 65462739
(1-cyclobutylpyrrol-2-yl)-(2,2-dimethylpiperazin-1-yl)methanone
CID 114610398
3-(2,2-dimethylpiperazine-1-carbonyl)benzamide
CID 65462532
(2,6-dimethylpiperazin-1-yl)-(furan-2-yl)methanone
CID 63911769
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone?
The IUPAC name of (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone (CID 82242304) is (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone.
What is the SMILES notation for (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone?
The canonical SMILES for (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone is CC1(C)CNCCCN1C(=O)c1ccco1.
What is the InChIKey of (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone?
The InChIKey is OLGRVDQNDSLYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2)9-13-6-4-7-14(12)11(15)10-5-3-8-16-10/h3,5,8,13H,4,6-7,9H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone?
(2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone has a molecular weight of 222.29 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,4-diazepan-1-yl)-(furan-2-yl)methanone is sourced from PubChem (CID 82242304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).