N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C24H34N6O2 — CID 111302909

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H34N6O2/c1-18-21(19(2)30(27-18)17-20-8-5-4-6-9-20)16-26-24(25-3)29-13-11-28(12-14-29)23(31)22-10-7-15-32-22/h4-6,8-9,22H,7,10-17H2,1-3H3,(H,25,26)
InChIKeyAFAKOHLKLGLDLV-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.95
Rot. Bonds5

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111302909) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111302909
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C24H34N6O2/c1-18-21(19(2)30(27-18)17-20-8-5-4-6-9-20)16-26-24(25-3)29-13-11-28(12-14-29)23(31)22-10-7-15-32-22/h4-6,8-9,22H,7,10-17H2,1-3H3,(H,25,26)
InChIKeyAFAKOHLKLGLDLV-UHFFFAOYSA-N
XLogP1.95
TPSA74.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N',3-dimethylpiperidine-1-carboximidamide
CID 111144686
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
N'-methyl-4-(oxolane-2-carbonyl)-N-[[3-(phenoxymethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111302941
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]morpholine-2-carboxamide;hydrochloride
CID 119694438
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300265
(2S)-N-(1-benzyl-3,5-dimethylpyrazol-4-yl)oxolane-2-carboxamide
CID 35278282
N'-methyl-N-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300639
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]oxolane-2-carboxamide
CID 111301879
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111302909) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCc1c(C)nn(Cc2ccccc2)c1C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is AFAKOHLKLGLDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-18-21(19(2)30(27-18)17-20-8-5-4-6-9-20)16-26-24(25-3)29-13-11-28(12-14-29)23(31)22-10-7-15-32-22/h4-6,8-9,22H,7,10-17H2,1-3H3,(H,25,26).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 438.58 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111302909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).