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

C25H30N2O3 — CID 4296709

IUPAC1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc3ccccc3c2)N2CCCNCC2)c(OC)c1OC
InChIInChI=1S/C25H30N2O3/c1-28-22-12-11-21(24(29-2)25(22)30-3)23(27-15-6-13-26-14-16-27)20-10-9-18-7-4-5-8-19(18)17-20/h4-5,7-12,17,23,26H,6,13-16H2,1-3H3
InChIKeyTZBJVRITQHRRTK-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.25
Rot. Bonds6

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

1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 4296709) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID4296709
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccc3ccccc3c2)N2CCCNCC2)c(OC)c1OC
InChIInChI=1S/C25H30N2O3/c1-28-22-12-11-21(24(29-2)25(22)30-3)23(27-15-6-13-26-14-16-27)20-10-9-18-7-4-5-8-19(18)17-20/h4-5,7-12,17,23,26H,6,13-16H2,1-3H3
InChIKeyTZBJVRITQHRRTK-UHFFFAOYSA-N
XLogP4.25
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3762656
1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3814985
1-[(2-bromo-4,5-dimethoxyphenyl)-naphthalen-2-ylmethyl]-1,4-diazepane
CID 3337520
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3914218
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3842624
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3897309
2-[1,4-diazepan-1-yl-(3,4-dimethoxyphenyl)methyl]quinoline
CID 3756439
1-[1-benzothiophen-2-yl-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3815507
1-(1-naphthalen-2-ylethyl)-1,4-diazepane
CID 61058086
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278

Frequently Asked Questions

What is the IUPAC name of 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane (CID 4296709) is 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccc3ccccc3c2)N2CCCNCC2)c(OC)c1OC.
What is the InChIKey of 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is TZBJVRITQHRRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-28-22-12-11-21(24(29-2)25(22)30-3)23(27-15-6-13-26-14-16-27)20-10-9-18-7-4-5-8-19(18)17-20/h4-5,7-12,17,23,26H,6,13-16H2,1-3H3.
What are the key properties of 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 406.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 4296709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).