1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane

C33H36N2O2 — CID 6480590

IUPAC1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESc1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H36N2O2/c1-3-8-30(9-4-1)26-36-32-16-12-28(13-17-32)24-34-20-7-21-35(23-22-34)25-29-14-18-33(19-15-29)37-27-31-10-5-2-6-11-31/h1-6,8-19H,7,20-27H2
InChIKeyFPRDRUFPXKOCGG-UHFFFAOYSA-N
MW492.66 g/mol
LogP6.55
Rot. Bonds10

About 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane

1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane (PubChem CID 6480590) has the molecular formula C33H36N2O2 and a molecular weight of 492.66 g/mol. Its IUPAC name is 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
PubChem CID6480590
Molecular FormulaC33H36N2O2
Molecular Weight492.66 g/mol
Exact Mass492.28
IUPAC Name1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane
SMILESc1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1
InChIInChI=1S/C33H36N2O2/c1-3-8-30(9-4-1)26-36-32-16-12-28(13-17-32)24-34-20-7-21-35(23-22-34)25-29-14-18-33(19-15-29)37-27-31-10-5-2-6-11-31/h1-6,8-19H,7,20-27H2
InChIKeyFPRDRUFPXKOCGG-UHFFFAOYSA-N
XLogP6.55
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 90717393
[4-[(4-phenylmethoxyphenyl)methyl]piperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 59382130
1-(2-methylphenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 1376375
4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methoxy]benzoic acid
CID 10244950
1-(9H-fluoren-9-yl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 72547693
(3R)-1-[(4-phenylmethoxyphenyl)methyl]-3-pyrrolidin-1-ylpiperidine
CID 28784062
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
1-(3-hydroxypropyl)-3-[4-[[4-[(4-phenylmethoxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]urea
CID 23642222
(E)-N-(4-benzylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)methanimine
CID 7387954
(4-benzylpiperazin-1-yl)-[4-[(4-chlorophenyl)methoxy]phenyl]methanethione
CID 4207157
2-[1-methyl-4-[(4-phenylmethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45220474
N-methyl-1-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922484

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane (CID 6480590) is 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane is c1ccc(COc2ccc(CN3CCCN(Cc4ccc(OCc5ccccc5)cc4)CC3)cc2)cc1.
What is the InChIKey of 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is FPRDRUFPXKOCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N2O2/c1-3-8-30(9-4-1)26-36-32-16-12-28(13-17-32)24-34-20-7-21-35(23-22-34)25-29-14-18-33(19-15-29)37-27-31-10-5-2-6-11-31/h1-6,8-19H,7,20-27H2.
What are the key properties of 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane?
1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 492.66 g/mol, XLogP of 6.55, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-phenylmethoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 6480590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).