(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one

C16H23N3O — CID 115342682

IUPAC(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C16H23N3O/c1-2-8-18-9-11-19(12-10-18)16(20)7-6-14-4-3-5-15(17)13-14/h3-7,13H,2,8-12,17H2,1H3/b7-6+
InChIKeyYEFBYUGJAHSFOE-VOTSOKGWSA-N
MW273.38 g/mol
LogP1.84
Rot. Bonds4

About (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one

(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one (PubChem CID 115342682) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
PubChem CID115342682
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
SMILESCCCN1CCN(C(=O)/C=C/c2cccc(N)c2)CC1
InChIInChI=1S/C16H23N3O/c1-2-8-18-9-11-19(12-10-18)16(20)7-6-14-4-3-5-15(17)13-14/h3-7,13H,2,8-12,17H2,1H3/b7-6+
InChIKeyYEFBYUGJAHSFOE-VOTSOKGWSA-N
XLogP1.84
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-aminophenyl)-1-(4-ethylpiperazin-1-yl)prop-2-en-1-one
CID 39360436
2-[4-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperazin-1-yl]acetic acid
CID 115343530
(E)-3-(3-aminophenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 115342717
(E)-3-(3-aminophenyl)-1-(4-ethylpiperidin-1-yl)prop-2-en-1-one
CID 115343373
(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(E)-3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 103495437
(E)-3-[4-(hydroxyamino)phenyl]-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 89134605
(E)-1-(4-ethylpiperazin-1-yl)-3-(3-phenylphenyl)prop-2-en-1-one
CID 75362636
3-(2-methylphenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one
CID 69021228
2-[1-[(E)-3-(3-aminophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 115344589
(E)-3-(3-aminophenyl)-1-(1,3-dihydroisoindol-2-yl)prop-2-en-1-one
CID 115343940
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-propan-2-yloxyphenyl)prop-2-en-1-one
CID 111105265

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one (CID 115342682) is (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one is CCCN1CCN(C(=O)/C=C/c2cccc(N)c2)CC1.
What is the InChIKey of (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
The InChIKey is YEFBYUGJAHSFOE-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-8-18-9-11-19(12-10-18)16(20)7-6-14-4-3-5-15(17)13-14/h3-7,13H,2,8-12,17H2,1H3/b7-6+.
What are the key properties of (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one?
(E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one has a molecular weight of 273.38 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-1-(4-propylpiperazin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 115342682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).