3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane

C20H26N2 — CID 82251351

IUPAC3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CCCNC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H26N2/c1-17-8-10-19(11-9-17)15-22-13-5-12-21-20(16-22)14-18-6-3-2-4-7-18/h2-4,6-11,20-21H,5,12-16H2,1H3
InChIKeyPZHPKQPBULHRCI-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.40
Rot. Bonds4

About 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane

3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane (PubChem CID 82251351) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
PubChem CID82251351
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
SMILESCc1ccc(CN2CCCNC(Cc3ccccc3)C2)cc1
InChIInChI=1S/C20H26N2/c1-17-8-10-19(11-9-17)15-22-13-5-12-21-20(16-22)14-18-6-3-2-4-7-18/h2-4,6-11,20-21H,5,12-16H2,1H3
InChIKeyPZHPKQPBULHRCI-UHFFFAOYSA-N
XLogP3.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane
CID 114013963
3-benzyl-1-(2-methoxyethyl)-1,4-diazepane
CID 64858991
4-[[(2R)-4-benzylpiperazin-2-yl]methyl]benzonitrile
CID 59325125
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
3-benzyl-1-[(6-methyl-3-pyridinyl)methyl]piperazine
CID 64953194
3-benzyl-1-[(2-methylphenyl)methyl]piperazine
CID 64834107
3-benzyl-1-(2-cyclopentylethyl)-1,4-diazepane
CID 64945183
3-ethyl-1-[(3-methylphenyl)methyl]-1,4-diazepane
CID 64871903
3-benzyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458848
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64858408

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane (CID 82251351) is 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane is Cc1ccc(CN2CCCNC(Cc3ccccc3)C2)cc1.
What is the InChIKey of 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
The InChIKey is PZHPKQPBULHRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2/c1-17-8-10-19(11-9-17)15-22-13-5-12-21-20(16-22)14-18-6-3-2-4-7-18/h2-4,6-11,20-21H,5,12-16H2,1H3.
What are the key properties of 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane?
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane has a molecular weight of 294.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 82251351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).