1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane

C18H30N2O — CID 64871971

IUPAC1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
SMILESCOc1cccc(CN2CC(CC(C)C)NCCC2C)c1
InChIInChI=1S/C18H30N2O/c1-14(2)10-17-13-20(15(3)8-9-19-17)12-16-6-5-7-18(11-16)21-4/h5-7,11,14-15,17,19H,8-10,12-13H2,1-4H3
InChIKeyYOQFQLHQHDSBGB-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.29
Rot. Bonds5

About 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane

1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane (PubChem CID 64871971) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
PubChem CID64871971
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC Name1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane
SMILESCOc1cccc(CN2CC(CC(C)C)NCCC2C)c1
InChIInChI=1S/C18H30N2O/c1-14(2)10-17-13-20(15(3)8-9-19-17)12-16-6-5-7-18(11-16)21-4/h5-7,11,14-15,17,19H,8-10,12-13H2,1-4H3
InChIKeyYOQFQLHQHDSBGB-UHFFFAOYSA-N
XLogP3.29
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane (CID 64871971) is 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane is COc1cccc(CN2CC(CC(C)C)NCCC2C)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane?
The InChIKey is YOQFQLHQHDSBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-14(2)10-17-13-20(15(3)8-9-19-17)12-16-6-5-7-18(11-16)21-4/h5-7,11,14-15,17,19H,8-10,12-13H2,1-4H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane?
1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane has a molecular weight of 290.45 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-7-methyl-3-(2-methylpropyl)-1,4-diazepane is sourced from PubChem (CID 64871971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).