1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

C22H31N3O3 — CID 3783871

IUPAC1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cc(OC)c(OC)c(OC)c2)N2CCCNCC2)nc1
InChIInChI=1S/C22H31N3O3/c1-5-16-7-8-18(24-15-16)21(25-11-6-9-23-10-12-25)17-13-19(26-2)22(28-4)20(14-17)27-3/h7-8,13-15,21,23H,5-6,9-12H2,1-4H3
InChIKeyZBCYIRZZXDAOHS-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.05
Rot. Bonds7

About 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane

1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3783871) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3783871
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCCc1ccc(C(c2cc(OC)c(OC)c(OC)c2)N2CCCNCC2)nc1
InChIInChI=1S/C22H31N3O3/c1-5-16-7-8-18(24-15-16)21(25-11-6-9-23-10-12-25)17-13-19(26-2)22(28-4)20(14-17)27-3/h7-8,13-15,21,23H,5-6,9-12H2,1-4H3
InChIKeyZBCYIRZZXDAOHS-UHFFFAOYSA-N
XLogP3.05
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3356255
1-[(5-ethyl-2-pyridinyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3808021
1-[(5-chlorothiophen-2-yl)-(5-ethyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3812921
1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4594908
3-[(5-ethyl-2-pyridinyl)-piperazin-1-ylmethyl]quinoline
CID 4682251
1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3477056
1-[(R)-phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 7016984
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3740741
1-[(3-ethoxyphenyl)-(5-methyl-2-pyridinyl)methyl]-1,4-diazepane
CID 3732221
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
CID 3756439

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 3783871) is 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is CCc1ccc(C(c2cc(OC)c(OC)c(OC)c2)N2CCCNCC2)nc1.
What is the InChIKey of 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is ZBCYIRZZXDAOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-5-16-7-8-18(24-15-16)21(25-11-6-9-23-10-12-25)17-13-19(26-2)22(28-4)20(14-17)27-3/h7-8,13-15,21,23H,5-6,9-12H2,1-4H3.
What are the key properties of 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 385.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3783871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).