1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane

C17H26N2 — CID 107898171

IUPAC1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane
SMILESC/C=C/CN1CC(C)(c2ccccc2)NCCC1C
InChIInChI=1S/C17H26N2/c1-4-5-13-19-14-17(3,18-12-11-15(19)2)16-9-7-6-8-10-16/h4-10,15,18H,11-14H2,1-3H3/b5-4+
InChIKeyHXUPNKHHHOPXKA-SNAWJCMRSA-N
MW258.41 g/mol
LogP3.16
Rot. Bonds3

About 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane

1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane (PubChem CID 107898171) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane
PubChem CID107898171
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane
SMILESC/C=C/CN1CC(C)(c2ccccc2)NCCC1C
InChIInChI=1S/C17H26N2/c1-4-5-13-19-14-17(3,18-12-11-15(19)2)16-9-7-6-8-10-16/h4-10,15,18H,11-14H2,1-3H3/b5-4+
InChIKeyHXUPNKHHHOPXKA-SNAWJCMRSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.16
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

3,7-dimethyl-1-(3-methylbut-2-enyl)-3-phenyl-1,4-diazepane
CID 107901961
1-benzyl-3,7-dimethyl-3-phenyl-1,4-diazepane
CID 64870439
3,7-dimethyl-3-phenyl-1-(thiophen-2-ylmethyl)-1,4-diazepane
CID 64870631
1-(2,2-dimethylpropyl)-2,5-dimethyl-5-phenylpiperazine
CID 64935365
1-(2-methoxyethyl)-2,5-dimethyl-5-phenylpiperazine
CID 64861931
1-(1-cyclopropylbutan-2-yl)-3-methyl-3-phenylpiperazine
CID 64952228
3,3,7-trimethyl-1-(3-phenylpropyl)-1,4-diazepane
CID 64870396
3-methyl-1-[(3-methylcyclopentyl)methyl]-3-phenylpiperazine
CID 107415536
1-(1-cyclopropylbutan-2-yl)-2,5-dimethyl-5-phenylpiperazine
CID 64941245
3-ethyl-3,7-dimethyl-1-(2-phenylethyl)-1,4-diazepane
CID 64871055
2-cyclopropyl-5-methyl-5-phenyl-1-propylpiperazine
CID 64860974
3-methyl-1-(4-methylcyclohexyl)-3-phenyl-1,4-diazepane
CID 64942935

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane?
The IUPAC name of 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane (CID 107898171) is 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane.
What is the SMILES notation for 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane?
The canonical SMILES for 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane is C/C=C/CN1CC(C)(c2ccccc2)NCCC1C.
What is the InChIKey of 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane?
The InChIKey is HXUPNKHHHOPXKA-SNAWJCMRSA-N. The full InChI is InChI=1S/C17H26N2/c1-4-5-13-19-14-17(3,18-12-11-15(19)2)16-9-7-6-8-10-16/h4-10,15,18H,11-14H2,1-3H3/b5-4+.
What are the key properties of 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane?
1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane has a molecular weight of 258.41 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-3,7-dimethyl-3-phenyl-1,4-diazepane is sourced from PubChem (CID 107898171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).