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

C20H27N3O3 — CID 3356255

IUPAC1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C(c2ccncc2)N2CCCNCC2)cc(OC)c1OC
InChIInChI=1S/C20H27N3O3/c1-24-17-13-16(14-18(25-2)20(17)26-3)19(15-5-8-22-9-6-15)23-11-4-7-21-10-12-23/h5-6,8-9,13-14,19,21H,4,7,10-12H2,1-3H3
InChIKeyQYEGDTMRKFLNLS-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.49
Rot. Bonds6

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

1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3356255) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3356255
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1cc(C(c2ccncc2)N2CCCNCC2)cc(OC)c1OC
InChIInChI=1S/C20H27N3O3/c1-24-17-13-16(14-18(25-2)20(17)26-3)19(15-5-8-22-9-6-15)23-11-4-7-21-10-12-23/h5-6,8-9,13-14,19,21H,4,7,10-12H2,1-3H3
InChIKeyQYEGDTMRKFLNLS-UHFFFAOYSA-N
XLogP2.49
TPSA55.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3,4-dimethoxyphenyl)-pyridin-4-ylmethyl]piperazine
CID 3874213
1-[(R)-phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 7016984
1-[furan-2-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4594908
1-[(5-ethyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3783871
1-[(3,4-dimethoxyphenyl)-(4-methylphenyl)methyl]-1,4-diazepane
CID 3812216
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(3-methyl-2-pyridinyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 3477056
1-[(2,6-dimethoxyphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 5130117
1-[(5-fluoro-2-methoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 4538369
1-[(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methyl]-1,4-diazepane
CID 4300406
1-[(3,5-dimethylphenyl)-(4-methoxyphenyl)methyl]-1,4-diazepane
CID 3798790
1-[phenyl(pyridin-4-yl)methyl]piperazine
CID 5035634

Frequently Asked Questions

What is the IUPAC name of 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane (CID 3356255) is 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is COc1cc(C(c2ccncc2)N2CCCNCC2)cc(OC)c1OC.
What is the InChIKey of 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is QYEGDTMRKFLNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-24-17-13-16(14-18(25-2)20(17)26-3)19(15-5-8-22-9-6-15)23-11-4-7-21-10-12-23/h5-6,8-9,13-14,19,21H,4,7,10-12H2,1-3H3.
What are the key properties of 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 357.45 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[pyridin-4-yl-(3,4,5-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3356255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).