1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone

C17H22N6O — CID 138387837

IUPAC1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C17H22N6O/c24-17(14-23-15-18-19-20-23)22-11-5-10-21(12-13-22)9-4-8-16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2/b8-4+
InChIKeyNKRLDHQWLVNIPB-XBXARRHUSA-N
MW326.40 g/mol
LogP0.92
Rot. Bonds5

About 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone

1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone (PubChem CID 138387837) has the molecular formula C17H22N6O and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
PubChem CID138387837
Molecular FormulaC17H22N6O
Molecular Weight326.40 g/mol
Exact Mass326.19
IUPAC Name1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone
SMILESO=C(Cn1cnnn1)N1CCCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C17H22N6O/c24-17(14-23-15-18-19-20-23)22-11-5-10-21(12-13-22)9-4-8-16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2/b8-4+
InChIKeyNKRLDHQWLVNIPB-XBXARRHUSA-N
XLogP0.92
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone with MolForge

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Related Compounds

cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
CID 109030031
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 134028014
[4-methyl-3-(tetrazol-1-yl)phenyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 71709345
2-(4-hydroxyphenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 78804110
3-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-1,3-thiazolidin-2-one
CID 18104717
3-[3-oxo-3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propyl]sulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propan-1-one
CID 4116088

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The IUPAC name of 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone (CID 138387837) is 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone.
What is the SMILES notation for 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The canonical SMILES for 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone is O=C(Cn1cnnn1)N1CCCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
The InChIKey is NKRLDHQWLVNIPB-XBXARRHUSA-N. The full InChI is InChI=1S/C17H22N6O/c24-17(14-23-15-18-19-20-23)22-11-5-10-21(12-13-22)9-4-8-16-6-2-1-3-7-16/h1-4,6-8,15H,5,9-14H2/b8-4+.
What are the key properties of 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone?
1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone has a molecular weight of 326.40 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-3-phenylprop-2-enyl]-1,4-diazepan-1-yl]-2-(tetrazol-1-yl)ethanone is sourced from PubChem (CID 138387837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).