1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane

C20H26N2O — CID 112808306

IUPAC1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccccc1CN1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H26N2O/c1-23-20-11-6-5-10-19(20)17-22-13-7-12-21(14-15-22)16-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3
InChIKeyUUKBKAWHIOHDMQ-UHFFFAOYSA-N
MW310.44 g/mol
LogP3.40
Rot. Bonds5

About 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane

1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane (PubChem CID 112808306) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
PubChem CID112808306
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane
SMILESCOc1ccccc1CN1CCCN(Cc2ccccc2)CC1
InChIInChI=1S/C20H26N2O/c1-23-20-11-6-5-10-19(20)17-22-13-7-12-21(14-15-22)16-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3
InChIKeyUUKBKAWHIOHDMQ-UHFFFAOYSA-N
XLogP3.40
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 2874958
1-[(2-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine;oxalic acid
CID 24761997
1-[(2-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1351397
1-[(2-methoxyphenyl)methyl]-4-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-1,4-diazepane;hydrochloride
CID 24736584
1-[(2-methoxyphenyl)methyl]-4-(naphthalen-2-ylmethyl)piperazine
CID 876499
1-[(2-bromophenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126311
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
1-benzyl-4-[(2-bromo-4,5-dimethoxyphenyl)methyl]piperazine
CID 1375737
1-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1126160
1-(4-chlorophenyl)-4-[(2-methoxyphenyl)methyl]piperazine
CID 750588
N-benzyl-4-[(2-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 858309

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane (CID 112808306) is 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane is COc1ccccc1CN1CCCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane?
The InChIKey is UUKBKAWHIOHDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O/c1-23-20-11-6-5-10-19(20)17-22-13-7-12-21(14-15-22)16-18-8-3-2-4-9-18/h2-6,8-11H,7,12-17H2,1H3.
What are the key properties of 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane?
1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane has a molecular weight of 310.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(2-methoxyphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 112808306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).