1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

C22H33N3O — CID 109030031

IUPAC1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(C/C=C/c2ccccc2)CC1)N1CCCCCC1
InChIInChI=1S/C22H33N3O/c26-22(25-14-6-1-2-7-15-25)12-16-24-19-17-23(18-20-24)13-8-11-21-9-4-3-5-10-21/h3-5,8-11H,1-2,6-7,12-20H2/b11-8+
InChIKeyDIQNYAVSEBIEKF-DHZHZOJOSA-N
MW355.53 g/mol
LogP3.11
Rot. Bonds6

About 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one

1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (PubChem CID 109030031) has the molecular formula C22H33N3O and a molecular weight of 355.53 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
PubChem CID109030031
Molecular FormulaC22H33N3O
Molecular Weight355.53 g/mol
Exact Mass355.26
IUPAC Name1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one
SMILESO=C(CCN1CCN(C/C=C/c2ccccc2)CC1)N1CCCCCC1
InChIInChI=1S/C22H33N3O/c26-22(25-14-6-1-2-7-15-25)12-16-24-19-17-23(18-20-24)13-8-11-21-9-4-3-5-10-21/h3-5,8-11H,1-2,6-7,12-20H2/b11-8+
InChIKeyDIQNYAVSEBIEKF-DHZHZOJOSA-N
XLogP3.11
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(3-phenylprop-2-enyl)piperazin-1-yl]propanoic acid
CID 67280873
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-3-pyrrol-1-ylpropan-1-one
CID 110688701
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pentane-1,4-dione
CID 110374219
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
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670
2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 12051420
1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]undecan-1-one
CID 6140077
2-phenyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 2839064
2-methylsulfanyl-1-[4-(3-phenylprop-2-enyl)piperazin-1-yl]ethanone
CID 112790630
cyclobutyl-[4-(3-phenylprop-2-enyl)-1,4-diazepan-1-yl]methanone
CID 171335990
N-tert-butyl-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 109030023
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetic acid
CID 43397283

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one (CID 109030031) is 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is O=C(CCN1CCN(C/C=C/c2ccccc2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
The InChIKey is DIQNYAVSEBIEKF-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H33N3O/c26-22(25-14-6-1-2-7-15-25)12-16-24-19-17-23(18-20-24)13-8-11-21-9-4-3-5-10-21/h3-5,8-11H,1-2,6-7,12-20H2/b11-8+.
What are the key properties of 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one?
1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one has a molecular weight of 355.53 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 109030031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).