1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane

C25H28N2 — CID 3814123

IUPAC1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1C(c1ccc(-c2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C25H28N2/c1-20-8-5-6-11-24(20)25(27-18-7-16-26-17-19-27)23-14-12-22(13-15-23)21-9-3-2-4-10-21/h2-6,8-15,25-26H,7,16-19H2,1H3
InChIKeyZCVHPONULLNHHH-UHFFFAOYSA-N
MW356.51 g/mol
LogP5.05
Rot. Bonds4

About 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane

1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane (PubChem CID 3814123) has the molecular formula C25H28N2 and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
PubChem CID3814123
Molecular FormulaC25H28N2
Molecular Weight356.51 g/mol
Exact Mass356.23
IUPAC Name1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
SMILESCc1ccccc1C(c1ccc(-c2ccccc2)cc1)N1CCCNCC1
InChIInChI=1S/C25H28N2/c1-20-8-5-6-11-24(20)25(27-18-7-16-26-17-19-27)23-14-12-22(13-15-23)21-9-3-2-4-10-21/h2-6,8-15,25-26H,7,16-19H2,1H3
InChIKeyZCVHPONULLNHHH-UHFFFAOYSA-N
XLogP5.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.51
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-phenylmethoxyphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3556339
1-[(2-methylphenyl)-naphthalen-1-ylmethyl]-1,4-diazepane
CID 3657426
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(2-ethoxyphenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3742611
1-[(2-methylphenyl)-pyridin-2-ylmethyl]-1,4-diazepane
CID 5106735
1-[(2-methylphenyl)-(3-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3504190
1-[(2-methylphenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4201930
1-[(2,4-difluorophenyl)-(2-methylphenyl)methyl]-1,4-diazepane
CID 3761788
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3769891
1-[(2-bromophenyl)-(2-methylphenyl)methyl]piperazine
CID 3900303
1-[(5-chloro-2-methoxyphenyl)-(4-phenylphenyl)methyl]piperazine
CID 3719125
1-[(4-methoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3838263

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane (CID 3814123) is 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane is Cc1ccccc1C(c1ccc(-c2ccccc2)cc1)N1CCCNCC1.
What is the InChIKey of 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
The InChIKey is ZCVHPONULLNHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2/c1-20-8-5-6-11-24(20)25(27-18-7-16-26-17-19-27)23-14-12-22(13-15-23)21-9-3-2-4-10-21/h2-6,8-15,25-26H,7,16-19H2,1H3.
What are the key properties of 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane?
1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane has a molecular weight of 356.51 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)-(4-phenylphenyl)methyl]-1,4-diazepane is sourced from PubChem (CID 3814123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).