1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane

C16H24N2O — CID 82301892

IUPAC1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane
SMILESCOc1ccc(C)cc1/C=C/CN1CCCNCC1
InChIInChI=1S/C16H24N2O/c1-14-6-7-16(19-2)15(13-14)5-3-10-18-11-4-8-17-9-12-18/h3,5-7,13,17H,4,8-12H2,1-2H3/b5-3+
InChIKeyATYPCXYFXFEQJJ-HWKANZROSA-N
MW260.38 g/mol
LogP2.31
Rot. Bonds4

About 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane

1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane (PubChem CID 82301892) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane
PubChem CID82301892
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane
SMILESCOc1ccc(C)cc1/C=C/CN1CCCNCC1
InChIInChI=1S/C16H24N2O/c1-14-6-7-16(19-2)15(13-14)5-3-10-18-11-4-8-17-9-12-18/h3,5-7,13,17H,4,8-12H2,1-2H3/b5-3+
InChIKeyATYPCXYFXFEQJJ-HWKANZROSA-N
XLogP2.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane
CID 95466933
1-[(E)-3-(3-chloro-4-methoxyphenyl)prop-2-enyl]piperazine
CID 82304677
1-[(4-methoxy-3-methylphenyl)methyl]-1,4-diazepane
CID 55039426
2-(3-chloroprop-1-enyl)-1-methoxy-4-methylbenzene
CID 169477246
1-[(E)-4-(2-methoxy-4,5-dimethylphenyl)but-3-enyl]piperazine
CID 95477417
2-(1,4-diazepan-1-yl)-N-(2-methoxy-5-methylphenyl)acetamide;hydrochloride
CID 119906331
1-[2-(2-methoxy-5-methylphenyl)ethyl]piperazine
CID 82083196
1-[3-(4-fluorophenyl)prop-2-enyl]-1,4-diazepane
CID 91941402
(E)-4-(2-methoxy-5-methylphenyl)but-3-en-1-ol
CID 143867297
1-[(E)-3-(3-ethoxyphenyl)prop-2-enyl]-1,4-diazepane
CID 95466896
1-[[1-(2-methoxy-5-methylphenyl)cyclopropyl]methyl]piperazine
CID 82132905
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane?
The IUPAC name of 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane (CID 82301892) is 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane.
What is the SMILES notation for 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane?
The canonical SMILES for 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane is COc1ccc(C)cc1/C=C/CN1CCCNCC1.
What is the InChIKey of 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane?
The InChIKey is ATYPCXYFXFEQJJ-HWKANZROSA-N. The full InChI is InChI=1S/C16H24N2O/c1-14-6-7-16(19-2)15(13-14)5-3-10-18-11-4-8-17-9-12-18/h3,5-7,13,17H,4,8-12H2,1-2H3/b5-3+.
What are the key properties of 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane?
1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane has a molecular weight of 260.38 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane is sourced from PubChem (CID 82301892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).