2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide

C21H27N3O — CID 142718219

IUPAC2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
SMILESCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C21H27N3O/c1-16-4-7-19(14-20(16)21(22)25)18-8-5-17(6-9-18)15-24-11-3-10-23(2)12-13-24/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,25)
InChIKeyFNGFRMZLSMDTFU-UHFFFAOYSA-N
MW337.47 g/mol
LogP2.90
Rot. Bonds4

About 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide

2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide (PubChem CID 142718219) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
PubChem CID142718219
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide
SMILESCc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1C(N)=O
InChIInChI=1S/C21H27N3O/c1-16-4-7-19(14-20(16)21(22)25)18-8-5-17(6-9-18)15-24-11-3-10-23(2)12-13-24/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,25)
InChIKeyFNGFRMZLSMDTFU-UHFFFAOYSA-N
XLogP2.90
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-[(4-methylphenyl)methyl]-1,4-diazepane;oxalic acid
CID 163327143
methyl 4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzoate
CID 86300470
1-[[4-(4-ethylphenyl)phenyl]methyl]-4-methyl-1,4-diazepane;bis(1-methyl-4-[[4-(4-methylphenyl)phenyl]methyl]-1,4-diazepane)
CID 158603186
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
N,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67106005
[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methylideneamino]urea
CID 168533820
2-fluoro-5-[(4-methyl-1,4-diazepan-1-yl)methyl]benzoic acid
CID 114012213
[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methanol
CID 126671151
2,6-difluoro-4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzaldehyde
CID 86300761
1-methyl-4-[[4-(3-methylphenyl)phenyl]methyl]piperazine
CID 70325548
5-amino-2-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzamide
CID 120647867
4-chloro-N-[4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524261

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide?
The IUPAC name of 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide (CID 142718219) is 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide?
The canonical SMILES for 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide is Cc1ccc(-c2ccc(CN3CCCN(C)CC3)cc2)cc1C(N)=O.
What is the InChIKey of 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide?
The InChIKey is FNGFRMZLSMDTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O/c1-16-4-7-19(14-20(16)21(22)25)18-8-5-17(6-9-18)15-24-11-3-10-23(2)12-13-24/h4-9,14H,3,10-13,15H2,1-2H3,(H2,22,25).
What are the key properties of 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide?
2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide has a molecular weight of 337.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 142718219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).