1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane

C16H24N2O — CID 95466933

IUPAC1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane
SMILESCOc1ccccc1/C=C/CCN1CCCNCC1
InChIInChI=1S/C16H24N2O/c1-19-16-9-3-2-7-15(16)8-4-5-12-18-13-6-10-17-11-14-18/h2-4,7-9,17H,5-6,10-14H2,1H3/b8-4+
InChIKeyABMGUXGSHDGPCU-XBXARRHUSA-N
MW260.38 g/mol
LogP2.39
Rot. Bonds5

About 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane

1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane (PubChem CID 95466933) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane
PubChem CID95466933
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane
SMILESCOc1ccccc1/C=C/CCN1CCCNCC1
InChIInChI=1S/C16H24N2O/c1-19-16-9-3-2-7-15(16)8-4-5-12-18-13-6-10-17-11-14-18/h2-4,7-9,17H,5-6,10-14H2,1H3/b8-4+
InChIKeyABMGUXGSHDGPCU-XBXARRHUSA-N
XLogP2.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(E)-4-(2-methoxy-4,5-dimethylphenyl)but-3-enyl]piperazine
CID 95477417
1-[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enyl]-1,4-diazepane
CID 82301892
1-[2-(2-methoxyphenyl)propyl]-1,4-diazepane
CID 82086944
1-[2-(2-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 52983547
(E)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 15330930
(Z)-4-(2-methoxyphenyl)but-3-en-1-ol
CID 11789784
1-[2-(2-ethoxyphenoxy)ethyl]-1,4-diazepane;hydrochloride
CID 119906010
2-piperazin-1-ylethanamine;tris(2-methoxyphenyl)borane
CID 45050786
N-[(2-methoxyphenyl)methyl]-N-methyl-2-piperazin-1-ylethanamine
CID 54983695
(4S)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]azepan-4-ol
CID 129487837
9-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-methyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 56754931
(E)-3-(2-methoxyphenyl)prop-2-en-1-ol
CID 11400969

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane?
The IUPAC name of 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane (CID 95466933) is 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane.
What is the SMILES notation for 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane?
The canonical SMILES for 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane is COc1ccccc1/C=C/CCN1CCCNCC1.
What is the InChIKey of 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane?
The InChIKey is ABMGUXGSHDGPCU-XBXARRHUSA-N. The full InChI is InChI=1S/C16H24N2O/c1-19-16-9-3-2-7-15(16)8-4-5-12-18-13-6-10-17-11-14-18/h2-4,7-9,17H,5-6,10-14H2,1H3/b8-4+.
What are the key properties of 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane?
1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane has a molecular weight of 260.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-(2-methoxyphenyl)but-3-enyl]-1,4-diazepane is sourced from PubChem (CID 95466933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).