1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone

C13H23N5O — CID 69409128

IUPAC1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2=C(N)CC(N)(N)C=C2)CC1
InChIInChI=1S/C13H23N5O/c1-17-4-6-18(7-5-17)12(19)8-10-2-3-13(15,16)9-11(10)14/h2-3H,4-9,14-16H2,1H3
InChIKeyOFSNQQNPVMMBFH-UHFFFAOYSA-N
MW265.36 g/mol
LogP-1.06
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone

1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone (PubChem CID 69409128) has the molecular formula C13H23N5O and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone
PubChem CID69409128
Molecular FormulaC13H23N5O
Molecular Weight265.36 g/mol
Exact Mass265.19
IUPAC Name1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone
SMILESCN1CCN(C(=O)CC2=C(N)CC(N)(N)C=C2)CC1
InChIInChI=1S/C13H23N5O/c1-17-4-6-18(7-5-17)12(19)8-10-2-3-13(15,16)9-11(10)14/h2-3H,4-9,14-16H2,1H3
InChIKeyOFSNQQNPVMMBFH-UHFFFAOYSA-N
XLogP-1.06
TPSA101.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 5-1.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone (CID 69409128) is 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone is CN1CCN(C(=O)CC2=C(N)CC(N)(N)C=C2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone?
The InChIKey is OFSNQQNPVMMBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O/c1-17-4-6-18(7-5-17)12(19)8-10-2-3-13(15,16)9-11(10)14/h2-3H,4-9,14-16H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone?
1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone has a molecular weight of 265.36 g/mol, XLogP of -1.06, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-2-(2,4,4-triaminocyclohexa-1,5-dien-1-yl)ethanone is sourced from PubChem (CID 69409128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).