N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

C20H26N6O3 — CID 109434843

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NCc1cccc2c1OCCCO2)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H26N6O3/c1-21-20(22-11-15-5-3-6-17-19(15)29-10-4-9-28-17)25-7-8-26(18(27)14-25)16-12-23-24(2)13-16/h3,5-6,12-13H,4,7-11,14H2,1-2H3,(H,21,22)
InChIKeyWYKKFTYAPJYSKH-UHFFFAOYSA-N
MW398.47 g/mol
LogP1.01
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (PubChem CID 109434843) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
PubChem CID109434843
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
SMILESC/N=C(/NCc1cccc2c1OCCCO2)N1CCN(c2cnn(C)c2)C(=O)C1
InChIInChI=1S/C20H26N6O3/c1-21-20(22-11-15-5-3-6-17-19(15)29-10-4-9-28-17)25-7-8-26(18(27)14-25)16-12-23-24(2)13-16/h3,5-6,12-13H,4,7-11,14H2,1-2H3,(H,21,22)
InChIKeyWYKKFTYAPJYSKH-UHFFFAOYSA-N
XLogP1.01
TPSA84.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 109434947
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435435
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-[(2-pyrazol-1-ylphenyl)methyl]piperazine-1-carboximidamide
CID 109433249
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[(6-methyl-2-pyridinyl)methyl]-3-oxopiperazine-1-carboximidamide
CID 109435545
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433448
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N-ethyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434795
N'-methyl-4-(1-methylpyrazol-4-yl)-N-(2-naphthalen-1-ylethyl)-3-oxopiperazine-1-carboximidamide
CID 109433415
N-[(5-bromo-2-fluorophenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109436423
N-[(3-methoxyphenyl)methyl]-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide
CID 109434491
N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxo-N-propylpiperazine-1-carboximidamide
CID 109433357
N'-methyl-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 109433374
N'-methyl-4-(1-methylpyrazol-4-yl)-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]-3-oxopiperazine-1-carboximidamide
CID 109432541

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide (CID 109434843) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is C/N=C(/NCc1cccc2c1OCCCO2)N1CCN(c2cnn(C)c2)C(=O)C1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
The InChIKey is WYKKFTYAPJYSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-21-20(22-11-15-5-3-6-17-19(15)29-10-4-9-28-17)25-7-8-26(18(27)14-25)16-12-23-24(2)13-16/h3,5-6,12-13H,4,7-11,14H2,1-2H3,(H,21,22).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide has a molecular weight of 398.47 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-N'-methyl-4-(1-methylpyrazol-4-yl)-3-oxopiperazine-1-carboximidamide is sourced from PubChem (CID 109434843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).