1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane

C17H28N2O2 — CID 64871718

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(OC)c(OC)c2)CCCN1
InChIInChI=1S/C17H28N2O2/c1-5-17(2)13-19(10-6-9-18-17)12-14-7-8-15(20-3)16(11-14)21-4/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3
InChIKeyQMLXMTFVOMVUMY-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.67
Rot. Bonds5

About 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane

1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane (PubChem CID 64871718) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
PubChem CID64871718
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
SMILESCCC1(C)CN(Cc2ccc(OC)c(OC)c2)CCCN1
InChIInChI=1S/C17H28N2O2/c1-5-17(2)13-19(10-6-9-18-17)12-14-7-8-15(20-3)16(11-14)21-4/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3
InChIKeyQMLXMTFVOMVUMY-UHFFFAOYSA-N
XLogP2.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(4-tert-butylphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64870731
3-ethyl-1-[(5-fluoro-3-pyridinyl)methyl]-3-methyl-1,4-diazepane
CID 114084807
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424
1-[(3-chloro-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine
CID 82305327
1-(4-chloro-3-methoxyphenyl)-3-ethyl-3-methyl-1,4-diazepane
CID 107623388
3-cyclopropyl-1-[(3,4-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
CID 64869909
4-[(3,4-dimethoxyphenyl)methyl]piperazine-2,6-dione
CID 63789962
1-[(3,4-dimethoxyphenyl)methyl]-2,2,5,5-tetramethylpiperazine
CID 64840494
1-[(4-methoxy-3-propoxyphenyl)methyl]piperazine
CID 39364163
3-ethyl-3-methyl-1-(naphthalen-1-ylmethyl)-1,4-diazepane
CID 64871720
1-[(2-bromo-4-fluorophenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane
CID 64871927

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane (CID 64871718) is 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane is CCC1(C)CN(Cc2ccc(OC)c(OC)c2)CCCN1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
The InChIKey is QMLXMTFVOMVUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-17(2)13-19(10-6-9-18-17)12-14-7-8-15(20-3)16(11-14)21-4/h7-8,11,18H,5-6,9-10,12-13H2,1-4H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane?
1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane has a molecular weight of 292.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-3-ethyl-3-methyl-1,4-diazepane is sourced from PubChem (CID 64871718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).