1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

C19H26N2O4 — CID 4594908

IUPAC1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C(c2ccco2)N2CCCNCC2)cc(OC)c1OC
InChIInChI=1S/C19H26N2O4/c1-22-16-12-14(13-17(23-2)19(16)24-3)18(15-6-4-11-25-15)21-9-5-7-20-8-10-21/h4,6,11-13,18,20H,5,7-10H2,1-3H3
InChIKeyZYWWGHJVPFGVOM-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.69
Rot. Bonds6

About 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 4594908) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID4594908
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C(c2ccco2)N2CCCNCC2)cc(OC)c1OC
InChIInChI=1S/C19H26N2O4/c1-22-16-12-14(13-17(23-2)19(16)24-3)18(15-6-4-11-25-15)21-9-5-7-20-8-10-21/h4,6,11-13,18,20H,5,7-10H2,1-3H3
InChIKeyZYWWGHJVPFGVOM-UHFFFAOYSA-N
XLogP2.69
TPSA56.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 4669112
1-[(R)-(4-fluoro-3-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171179727
1-[furan-2-yl-(3-methoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3443710
1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3356255
1-[(R)-phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 7016984
1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3477056
1-[(S)-(4-fluoro-2-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171176218
1-[furan-2-yl-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3250165
1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3783871
1-[(S)-(2-fluoro-3-methoxyphenyl)-(furan-2-yl)methyl]piperazine
CID 171176498
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(S)-(3-fluoro-2-methoxyphenyl)-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171175471

Frequently Asked Questions

What is the IUPAC name of 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 4594908) is 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(C(c2ccco2)N2CCCNCC2)cc(OC)c1OC.
What is the InChIKey of 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is ZYWWGHJVPFGVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-22-16-12-14(13-17(23-2)19(16)24-3)18(15-6-4-11-25-15)21-9-5-7-20-8-10-21/h4,6,11-13,18,20H,5,7-10H2,1-3H3.
What are the key properties of 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 346.43 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4594908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).