1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane

C18H24N2O — CID 64944603

IUPAC1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane
SMILESCC1(c2ccccc2)CN(CCc2ccco2)CCCN1
InChIInChI=1S/C18H24N2O/c1-18(16-7-3-2-4-8-16)15-20(12-6-11-19-18)13-10-17-9-5-14-21-17/h2-5,7-9,14,19H,6,10-13,15H2,1H3
InChIKeyCJDIKFPDJXFTEN-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.03
Rot. Bonds4

About 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane

1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane (PubChem CID 64944603) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane
PubChem CID64944603
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane
SMILESCC1(c2ccccc2)CN(CCc2ccco2)CCCN1
InChIInChI=1S/C18H24N2O/c1-18(16-7-3-2-4-8-16)15-20(12-6-11-19-18)13-10-17-9-5-14-21-17/h2-5,7-9,14,19H,6,10-13,15H2,1H3
InChIKeyCJDIKFPDJXFTEN-UHFFFAOYSA-N
XLogP3.03
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane (CID 64944603) is 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane is CC1(c2ccccc2)CN(CCc2ccco2)CCCN1.
What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane?
The InChIKey is CJDIKFPDJXFTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-18(16-7-3-2-4-8-16)15-20(12-6-11-19-18)13-10-17-9-5-14-21-17/h2-5,7-9,14,19H,6,10-13,15H2,1H3.
What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane?
1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane has a molecular weight of 284.40 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(furan-2-yl)ethyl]-3-methyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64944603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).