(4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone

C12H19N3O — CID 71017241

IUPAC(4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=CC=C(N)CC2)CC1
InChIInChI=1S/C12H19N3O/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2,4H,3,5-9,13H2,1H3
InChIKeySGKLLTYXJNKHIO-UHFFFAOYSA-N
MW221.30 g/mol
LogP0.32
Rot. Bonds1

About (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone

(4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 71017241) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID71017241
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name(4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)C2=CC=C(N)CC2)CC1
InChIInChI=1S/C12H19N3O/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2,4H,3,5-9,13H2,1H3
InChIKeySGKLLTYXJNKHIO-UHFFFAOYSA-N
XLogP0.32
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone (CID 71017241) is (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2=CC=C(N)CC2)CC1.
What is the InChIKey of (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is SGKLLTYXJNKHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-14-6-8-15(9-7-14)12(16)10-2-4-11(13)5-3-10/h2,4H,3,5-9,13H2,1H3.
What are the key properties of (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone?
(4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 221.30 g/mol, XLogP of 0.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminocyclohexa-1,3-dien-1-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 71017241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).