1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane

C23H26N2O — CID 3842624

IUPAC1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cccc3ccccc23)N2CCCNCC2)c1
InChIInChI=1S/C23H26N2O/c1-26-20-10-4-9-19(17-20)23(25-15-6-13-24-14-16-25)22-12-5-8-18-7-2-3-11-21(18)22/h2-5,7-12,17,23-24H,6,13-16H2,1H3
InChIKeyZTZJECXYHCBMPS-UHFFFAOYSA-N
MW346.47 g/mol
LogP4.23
Rot. Bonds4

About 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane

1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane (PubChem CID 3842624) has the molecular formula C23H26N2O and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
PubChem CID3842624
Molecular FormulaC23H26N2O
Molecular Weight346.47 g/mol
Exact Mass346.20
IUPAC Name1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
SMILESCOc1cccc(C(c2cccc3ccccc23)N2CCCNCC2)c1
InChIInChI=1S/C23H26N2O/c1-26-20-10-4-9-19(17-20)23(25-15-6-13-24-14-16-25)22-12-5-8-18-7-2-3-11-21(18)22/h2-5,7-12,17,23-24H,6,13-16H2,1H3
InChIKeyZTZJECXYHCBMPS-UHFFFAOYSA-N
XLogP4.23
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
1-[naphthalen-1-yl-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 3663776
1-[(2,5-dimethylphenyl)-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3346383
1-[(2,4-dimethoxyphenyl)-(3-ethoxyphenyl)methyl]-1,4-diazepane
CID 3326663
1-[(4-fluorophenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3730605
1-[(5-chloro-2-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 5134406
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[furan-2-yl-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 4669112
1-[(3-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperazine
CID 3625591
1-[naphthalen-2-yl-(2,3,4-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4296709

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The IUPAC name of 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane (CID 3842624) is 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane.
What is the SMILES notation for 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The canonical SMILES for 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane is COc1cccc(C(c2cccc3ccccc23)N2CCCNCC2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane?
The InChIKey is ZTZJECXYHCBMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O/c1-26-20-10-4-9-19(17-20)23(25-15-6-13-24-14-16-25)22-12-5-8-18-7-2-3-11-21(18)22/h2-5,7-12,17,23-24H,6,13-16H2,1H3.
What are the key properties of 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane?
1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane has a molecular weight of 346.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane is sourced from PubChem (CID 3842624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).