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

C21H28N2O3 — CID 3762656

IUPAC1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccccc2)N2CCCNCC2)c(OC)c1OC
InChIInChI=1S/C21H28N2O3/c1-24-18-11-10-17(20(25-2)21(18)26-3)19(16-8-5-4-6-9-16)23-14-7-12-22-13-15-23/h4-6,8-11,19,22H,7,12-15H2,1-3H3
InChIKeyNCNVHPHDLMQSSE-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.10
Rot. Bonds6

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

1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 3762656) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
PubChem CID3762656
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccc(C(c2ccccc2)N2CCCNCC2)c(OC)c1OC
InChIInChI=1S/C21H28N2O3/c1-24-18-11-10-17(20(25-2)21(18)26-3)19(16-8-5-4-6-9-16)23-14-7-12-22-13-15-23/h4-6,8-11,19,22H,7,12-15H2,1-3H3
InChIKeyNCNVHPHDLMQSSE-UHFFFAOYSA-N
XLogP3.10
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4296709
1-[(4-methoxyphenyl)-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3914218
1-[(3,4-dichlorophenyl)-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3814985
1-[phenyl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3715051
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[[4-(trifluoromethyl)phenyl]-(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3897309
1-[(2,3-dimethoxyphenyl)-(2,6-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5159429
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(R)-phenyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 7016984
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[(5-bromo-2-methoxyphenyl)-(2,3-dimethoxyphenyl)methyl]-1,4-diazepane
CID 5158278
1-[(4-bromophenyl)-(2,3-dimethoxyphenyl)methyl]piperazine
CID 3834286

Frequently Asked Questions

What is the IUPAC name of 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane (CID 3762656) is 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane is COc1ccc(C(c2ccccc2)N2CCCNCC2)c(OC)c1OC.
What is the InChIKey of 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is NCNVHPHDLMQSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-24-18-11-10-17(20(25-2)21(18)26-3)19(16-8-5-4-6-9-16)23-14-7-12-22-13-15-23/h4-6,8-11,19,22H,7,12-15H2,1-3H3.
What are the key properties of 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane?
1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 356.47 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[phenyl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3762656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).