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

C21H28N2O — CID 132609385

IUPAC(2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C)C2)cc1
InChIInChI=1S/C21H28N2O/c1-18-15-22(16-20-9-11-21(24-2)12-10-20)13-6-14-23(18)17-19-7-4-3-5-8-19/h3-5,7-12,18H,6,13-17H2,1-2H3/t18-/m0/s1
InChIKeyDQXPNGAYKBRAHC-SFHVURJKSA-N
MW324.47 g/mol
LogP3.79
Rot. Bonds5

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

(2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane (PubChem CID 132609385) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane.

Molecular Properties

Compound Name(2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane
PubChem CID132609385
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C)C2)cc1
InChIInChI=1S/C21H28N2O/c1-18-15-22(16-20-9-11-21(24-2)12-10-20)13-6-14-23(18)17-19-7-4-3-5-8-19/h3-5,7-12,18H,6,13-17H2,1-2H3/t18-/m0/s1
InChIKeyDQXPNGAYKBRAHC-SFHVURJKSA-N
XLogP3.79
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methoxydine
CID 15100753
1-(4-Methoxybenzyl)azepane
CID 763595
1-(3-Methoxybenzyl)-4-(3-phenylpropyl)piperazine
CID 751070
1-Benzyl-4-(4-methoxybenzyl)piperazine
CID 762919
Dimethyl-[4-(3-piperidin-1-yl-propoxy)-benzyl]-amine
CID 9835304
N-methyl-N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]butan-1-amine
CID 9836681
1-Propan-2-yl-4-[4-(pyrrolidin-1-ylmethyl)phenoxy]piperidine
CID 9879473
1-[[4-(1-Propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]azepane
CID 9902060
N-ethyl-N-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]ethanamine
CID 9944320
1-Methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]piperazine
CID 10131633
N,N,N'-trimethyl-N'-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]ethane-1,2-diamine
CID 10131721
1-Methyl-4-[[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]methyl]-1,4-diazepane
CID 10291260

Frequently Asked Questions

What is the IUPAC name of (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane?
The IUPAC name of (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane (CID 132609385) is (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane.
What is the SMILES notation for (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane?
The canonical SMILES for (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane is COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C)C2)cc1.
What is the InChIKey of (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane?
The InChIKey is DQXPNGAYKBRAHC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O/c1-18-15-22(16-20-9-11-21(24-2)12-10-20)13-6-14-23(18)17-19-7-4-3-5-8-19/h3-5,7-12,18H,6,13-17H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane?
(2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane has a molecular weight of 324.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-2-methyl-1,4-diazepane is sourced from PubChem (CID 132609385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).