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

C17H22N2O2 — CID 4669112

IUPAC1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2ccco2)N2CCCNCC2)c1
InChIInChI=1S/C17H22N2O2/c1-20-15-6-2-5-14(13-15)17(16-7-3-12-21-16)19-10-4-8-18-9-11-19/h2-3,5-7,12-13,17-18H,4,8-11H2,1H3
InChIKeyTTXBCKWGAMIZFM-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.67
Rot. Bonds4

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

1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 4669112) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID4669112
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cccc(C(c2ccco2)N2CCCNCC2)c1
InChIInChI=1S/C17H22N2O2/c1-20-15-6-2-5-14(13-15)17(16-7-3-12-21-16)19-10-4-8-18-9-11-19/h2-3,5-7,12-13,17-18H,4,8-11H2,1H3
InChIKeyTTXBCKWGAMIZFM-UHFFFAOYSA-N
XLogP2.67
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4594908
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[furan-2-yl-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3443710
1-[(R)-(4-fluoro-3-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171179727
1-[(4-bromophenyl)-(3-methoxyphenyl)methyl]piperazine
CID 3836641
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(R)-(2,6-difluoro-4-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171181410

Frequently Asked Questions

What is the IUPAC name of 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane (CID 4669112) is 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane is COc1cccc(C(c2ccco2)N2CCCNCC2)c1.
What is the InChIKey of 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is TTXBCKWGAMIZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-20-15-6-2-5-14(13-15)17(16-7-3-12-21-16)19-10-4-8-18-9-11-19/h2-3,5-7,12-13,17-18H,4,8-11H2,1H3.
What are the key properties of 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane?
1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 286.38 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4669112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).