1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane

C16H26N2O2 — CID 765825

IUPAC1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(C)CC2)c(OC)c1C
InChIInChI=1S/C16H26N2O2/c1-13-15(19-3)7-6-14(16(13)20-4)12-18-9-5-8-17(2)10-11-18/h6-7H,5,8-12H2,1-4H3
InChIKeyXOAHCZLVGODQES-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.15
Rot. Bonds4

About 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane

1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 765825) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID765825
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane
SMILESCOc1ccc(CN2CCCN(C)CC2)c(OC)c1C
InChIInChI=1S/C16H26N2O2/c1-13-15(19-3)7-6-14(16(13)20-4)12-18-9-5-8-17(2)10-11-18/h6-7H,5,8-12H2,1-4H3
InChIKeyXOAHCZLVGODQES-UHFFFAOYSA-N
XLogP2.15
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Bis(2,4-dimethoxybenzyl)amine
CID 88696
Cambridge id 5430595
CID 783532
N-[1-(7-methoxy-2,2-dimethylchromen-6-yl)ethyl]-N-methyl-3-phenylpropan-1-amine
CID 73346358
4-[(2,4-Dimethoxy-3-methylphenyl)methyl]thiomorpholine
CID 754053
1-(5-Bromo-2,4-dimethoxybenzyl)-4-methyl-1,4-diazepane
CID 763191
(-)-(1S,5S,Z)-6-Allyl-2-benzylidene-8-(2,4-dimethoxybenzyl)-6,8-diazabicyclo[3.2.2]nonane
CID 44573652
1-Benzyl-4-[(2,4-dimethoxyphenyl)methyl]piperazine
CID 792721
AC1Lgcg5
CID 792457
[(2,4-Dimethoxyphenyl)methyl](ethyl)amine
CID 2250967
(2,4-Dimethoxybenzyl)(1-ethylpropyl)amine
CID 775201
1-Benzyl-4-[2-(2,4-dimethoxyphenyl)-1-methylethyl]piperazine
CID 2845444
(+)-(1R,5R,Z)-6-Allyl-2-benzylidene-8-(2,4-dimethoxybenzyl)-6,8-diazabicyclo[3.2.2]nonane
CID 44573653

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane (CID 765825) is 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane is COc1ccc(CN2CCCN(C)CC2)c(OC)c1C.
What is the InChIKey of 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is XOAHCZLVGODQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-13-15(19-3)7-6-14(16(13)20-4)12-18-9-5-8-17(2)10-11-18/h6-7H,5,8-12H2,1-4H3.
What are the key properties of 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane?
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 278.40 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 765825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).