3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

C16H21N5O2 — CID 71877279

IUPAC3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCC1CN(C)CCN1C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H21N5O2/c1-12-11-19(2)9-10-20(12)15(22)7-8-21-16(23)13-5-3-4-6-14(13)17-18-21/h3-6,12H,7-11H2,1-2H3
InChIKeyPWJUOUCULGMIHW-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.34
Rot. Bonds3

About 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one

3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (PubChem CID 71877279) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
PubChem CID71877279
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
SMILESCC1CN(C)CCN1C(=O)CCn1nnc2ccccc2c1=O
InChIInChI=1S/C16H21N5O2/c1-12-11-19(2)9-10-20(12)15(22)7-8-21-16(23)13-5-3-4-6-14(13)17-18-21/h3-6,12H,7-11H2,1-2H3
InChIKeyPWJUOUCULGMIHW-UHFFFAOYSA-N
XLogP0.34
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(4-methyl-2-phenylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 46458637
3-[3-(2,3-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120572620
3-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 35815227
3-[3-[3-(methylamino)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 119488410
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
3-[3-oxo-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propyl]-1,2,3-benzotriazin-4-one
CID 46531598
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 120818619
3-[3-(4-amino-3,3-dimethylpiperidin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120818618
N-[2-methyl-2-(3-methylpiperidin-1-yl)propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 60568591
N-(cyclopropylmethyl)-3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-propylpropanamide
CID 134061886
3-[3-(2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 139005823

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one (CID 71877279) is 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is CC1CN(C)CCN1C(=O)CCn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
The InChIKey is PWJUOUCULGMIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-12-11-19(2)9-10-20(12)15(22)7-8-21-16(23)13-5-3-4-6-14(13)17-18-21/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one?
3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one has a molecular weight of 315.38 g/mol, XLogP of 0.34, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dimethylpiperazin-1-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 71877279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).