[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone

C27H30N2O3 — CID 55526800

IUPAC[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccccc3COc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N2O3/c1-31-24-14-12-22(13-15-24)20-28-16-7-17-29(19-18-28)27(30)26-11-6-5-8-23(26)21-32-25-9-3-2-4-10-25/h2-6,8-15H,7,16-21H2,1H3
InChIKeyJJKDQDQDUAHULP-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.62
Rot. Bonds7

About [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone

[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone (PubChem CID 55526800) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
PubChem CID55526800
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone
SMILESCOc1ccc(CN2CCCN(C(=O)c3ccccc3COc3ccccc3)CC2)cc1
InChIInChI=1S/C27H30N2O3/c1-31-24-14-12-22(13-15-24)20-28-16-7-17-29(19-18-28)27(30)26-11-6-5-8-23(26)21-32-25-9-3-2-4-10-25/h2-6,8-15H,7,16-21H2,1H3
InChIKeyJJKDQDQDUAHULP-UHFFFAOYSA-N
XLogP4.62
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone with MolForge

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Related Compounds

[2-(phenoxymethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 78774462
(4-benzyl-1,4-diazepan-1-yl)-(2-hydroxy-4-methoxyphenyl)methanone
CID 30469431
[4-[(4-methoxyphenoxy)methyl]phenyl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325642
furan-2-yl-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56810704
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(phenoxymethyl)furan-2-yl]methanone
CID 30898695
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 51292547
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-2-methylphenyl)methanone
CID 136553249
[4-(2-methylsulfonylethyl)piperazin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 56533667
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-quinolin-2-ylmethanone
CID 30953204
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(2-phenoxy-3-pyridinyl)methanone
CID 23994165

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The IUPAC name of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone (CID 55526800) is [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone is COc1ccc(CN2CCCN(C(=O)c3ccccc3COc3ccccc3)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
The InChIKey is JJKDQDQDUAHULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-31-24-14-12-22(13-15-24)20-28-16-7-17-29(19-18-28)27(30)26-11-6-5-8-23(26)21-32-25-9-3-2-4-10-25/h2-6,8-15H,7,16-21H2,1H3.
What are the key properties of [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone?
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone has a molecular weight of 430.55 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-[2-(phenoxymethyl)phenyl]methanone is sourced from PubChem (CID 55526800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).