1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane

C20H26N2 — CID 64870439

IUPAC1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane
SMILESCC1CCNC(C)(c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C20H26N2/c1-17-13-14-21-20(2,19-11-7-4-8-12-19)16-22(17)15-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3
InChIKeyMDXQQVJOFJIAIZ-UHFFFAOYSA-N
MW294.44 g/mol
LogP3.79
Rot. Bonds3

About 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane

1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane (PubChem CID 64870439) has the molecular formula C20H26N2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane
PubChem CID64870439
Molecular FormulaC20H26N2
Molecular Weight294.44 g/mol
Exact Mass294.21
IUPAC Name1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane
SMILESCC1CCNC(C)(c2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C20H26N2/c1-17-13-14-21-20(2,19-11-7-4-8-12-19)16-22(17)15-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3
InChIKeyMDXQQVJOFJIAIZ-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870631
1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane
CID 107898171
3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
CID 107901961
3,3,7-trimethyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 64869807
2,5-dimethyl-5-phenyl-1-(thiophen-3-ylmethyl)piperazine
CID 64862285
1-[(3-chlorophenyl)methyl]-3-ethyl-3,7-dimethyl-1,4-diazepane
CID 64871428
1-benzyl-5,5-diethyl-2-methylpiperazine
CID 64862341
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
CID 64870396
3,3,7-trimethyl-1-(pyridin-3-ylmethyl)-1,4-diazepane
CID 64870204
1-benzyl-7-methyl-1,4-diazepane
CID 56828058
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
1-[(3-bromophenyl)methyl]-3-cyclopropyl-3,7-dimethyl-1,4-diazepane
CID 64871008

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane (CID 64870439) is 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane is CC1CCNC(C)(c2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane?
The InChIKey is MDXQQVJOFJIAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2/c1-17-13-14-21-20(2,19-11-7-4-8-12-19)16-22(17)15-18-9-5-3-6-10-18/h3-12,17,21H,13-16H2,1-2H3.
What are the key properties of 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane?
1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane has a molecular weight of 294.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 64870439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).