1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane

C21H26N2 — CID 90742395

IUPAC1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane
SMILESC(=Cc1ccccc1)CC1CNCCCN1Cc1ccccc1
InChIInChI=1S/C21H26N2/c1-3-9-19(10-4-1)13-7-14-21-17-22-15-8-16-23(21)18-20-11-5-2-6-12-20/h1-7,9-13,21-22H,8,14-18H2
InChIKeyZREPYNCZXHPDSW-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.95
Rot. Bonds5

About 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane

1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane (PubChem CID 90742395) has the molecular formula C21H26N2 and a molecular weight of 306.45 g/mol. Its IUPAC name is 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane.

Molecular Properties

Compound Name1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane
PubChem CID90742395
Molecular FormulaC21H26N2
Molecular Weight306.45 g/mol
Exact Mass306.21
IUPAC Name1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane
SMILESC(=Cc1ccccc1)CC1CNCCCN1Cc1ccccc1
InChIInChI=1S/C21H26N2/c1-3-9-19(10-4-1)13-7-14-21-17-22-15-8-16-23(21)18-20-11-5-2-6-12-20/h1-7,9-13,21-22H,8,14-18H2
InChIKeyZREPYNCZXHPDSW-UHFFFAOYSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 141263506
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2-benzyl-1-(2-phenylethyl)-1,4-diazepane
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1-benzyl-2-[(E)-2-phenylethenyl]pyrrolidine
CID 10563534
1-benzyl-2-piperidin-3-ylpiperidine
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2-phenyl-1-[2-(3-phenylprop-2-enyl)piperidin-1-yl]ethanone
CID 54418313
1,3-dibenzyl-2-[(Z)-2-phenylethenyl]imidazolidine
CID 92896790
(2R)-4-benzyl-2-[(E)-3-phenylprop-2-enyl]piperazine-1-carboxylic acid
CID 68987473
2-methyl-1-(3-phenylprop-2-enyl)piperazine
CID 75598897
1-benzyl-2-(4-chlorophenyl)piperazine
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CID 45072762

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane?
The IUPAC name of 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane (CID 90742395) is 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane.
What is the SMILES notation for 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane?
The canonical SMILES for 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane is C(=Cc1ccccc1)CC1CNCCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane?
The InChIKey is ZREPYNCZXHPDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2/c1-3-9-19(10-4-1)13-7-14-21-17-22-15-8-16-23(21)18-20-11-5-2-6-12-20/h1-7,9-13,21-22H,8,14-18H2.
What are the key properties of 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane?
1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane has a molecular weight of 306.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-(3-phenylprop-2-enyl)-1,4-diazepane is sourced from PubChem (CID 90742395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).