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

C16H24N2 — CID 114013963

IUPAC3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane
SMILESC/C=C/CN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H24N2/c1-2-3-11-18-12-7-10-17-16(14-18)13-15-8-5-4-6-9-15/h2-6,8-9,16-17H,7,10-14H2,1H3/b3-2+
InChIKeyIHGIWZJDDANTHJ-NSCUHMNNSA-N
MW244.38 g/mol
LogP2.47
Rot. Bonds4

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

3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane (PubChem CID 114013963) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane.

Molecular Properties

Compound Name3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane
PubChem CID114013963
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane
SMILESC/C=C/CN1CCCNC(Cc2ccccc2)C1
InChIInChI=1S/C16H24N2/c1-2-3-11-18-12-7-10-17-16(14-18)13-15-8-5-4-6-9-15/h2-6,8-9,16-17H,7,10-14H2,1H3/b3-2+
InChIKeyIHGIWZJDDANTHJ-NSCUHMNNSA-N
XLogP2.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-benzyl-1-[(E)-but-2-enyl]piperazine
CID 107897866
3-benzyl-1-[(4-methylphenyl)methyl]-1,4-diazepane
CID 82251351
3-benzyl-1-(2-methoxyethyl)-1,4-diazepane
CID 64858991
3-benzyl-1-(2-cyclopentylethyl)-1,4-diazepane
CID 64945183
3-benzyl-1-(2-propoxyethyl)-1,4-diazepane
CID 106458848
3-benzyl-1-[2-(2-methoxyethoxy)ethyl]-1,4-diazepane
CID 64858408
3-benzyl-1-(4,4,4-trifluorobutyl)-1,4-diazepane
CID 115519152
3-benzyl-1-phenyl-1,4-diazepane
CID 64943308
3-benzyl-1-(3-ethylpentan-3-yl)-1,4-diazepane
CID 65043688
3-benzyl-1-(2-methylcyclopropyl)-1,4-diazepane
CID 64949769
3-benzyl-1-(2-methylpropyl)piperazine
CID 64833907
3-benzyl-1-[(2-methylphenyl)methyl]piperazine
CID 64834107

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane?
The IUPAC name of 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane (CID 114013963) is 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane.
What is the SMILES notation for 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane?
The canonical SMILES for 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane is C/C=C/CN1CCCNC(Cc2ccccc2)C1.
What is the InChIKey of 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane?
The InChIKey is IHGIWZJDDANTHJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H24N2/c1-2-3-11-18-12-7-10-17-16(14-18)13-15-8-5-4-6-9-15/h2-6,8-9,16-17H,7,10-14H2,1H3/b3-2+.
What are the key properties of 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane?
3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane has a molecular weight of 244.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(E)-but-2-enyl]-1,4-diazepane is sourced from PubChem (CID 114013963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).