(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one

C19H20N4O — CID 135505311

IUPAC(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N\N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N4O/c24-19-18(16-8-4-5-9-17(16)20-19)21-23-12-10-22(11-13-23)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)
InChIKeyNTTJQAYVRFUMCJ-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.16
Rot. Bonds3

About (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one

(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one (PubChem CID 135505311) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one
PubChem CID135505311
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=N\N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C19H20N4O/c24-19-18(16-8-4-5-9-17(16)20-19)21-23-12-10-22(11-13-23)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24)
InChIKeyNTTJQAYVRFUMCJ-UHFFFAOYSA-N
XLogP2.16
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
CID 135412395
3-[4-(9H-fluoren-9-yl)piperazin-1-yl]imino-1H-indol-2-one
CID 135478235
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-dihydroindol-2-one
CID 110694625
12-[(4-benzylpiperazin-1-yl)methyl]-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1(12),4,6,8(13)-tetraen-9-one
CID 91351465
4-(1-benzylpiperidin-4-yl)isoindole-1,3-dione
CID 91150178
4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135908700
(E)-N-(4-benzylpiperazin-1-yl)-1-(2-fluorophenyl)methanimine
CID 5342676
dichlorocopper;1,4,7-tribenzyl-1,4,7-triazonane
CID 11307142
[2-[2-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]-(4-benzylpiperazin-1-yl)methanone
CID 4035755
3-(2,6-dimethylpiperidin-1-yl)imino-1H-indol-2-one
CID 135582235
2-[1-(4-benzylpiperazin-1-yl)ethylidene]indene-1,3-dione
CID 892392

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one?
The IUPAC name of (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one (CID 135505311) is (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one.
What is the SMILES notation for (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one?
The canonical SMILES for (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one is O=C1Nc2ccccc2/C1=N\N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one?
The InChIKey is NTTJQAYVRFUMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c24-19-18(16-8-4-5-9-17(16)20-19)21-23-12-10-22(11-13-23)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H,20,21,24).
What are the key properties of (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one?
(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one has a molecular weight of 320.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one is sourced from PubChem (CID 135505311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).