N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

C22H34N4O2 — CID 111300971

IUPACN'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccccc1)C(C)C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H34N4O2/c1-17(2)19(18-8-5-4-6-9-18)16-24-22(23-3)26-13-11-25(12-14-26)21(27)20-10-7-15-28-20/h4-6,8-9,17,19-20H,7,10-16H2,1-3H3,(H,23,24)
InChIKeyJQUCPBSSRXNJKP-UHFFFAOYSA-N
MW386.54 g/mol
LogP2.32
Rot. Bonds5

About N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide

N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (PubChem CID 111300971) has the molecular formula C22H34N4O2 and a molecular weight of 386.54 g/mol. Its IUPAC name is N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
PubChem CID111300971
Molecular FormulaC22H34N4O2
Molecular Weight386.54 g/mol
Exact Mass386.27
IUPAC NameN'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
SMILESC/N=C(\NCC(c1ccccc1)C(C)C)N1CCN(C(=O)C2CCCO2)CC1
InChIInChI=1S/C22H34N4O2/c1-17(2)19(18-8-5-4-6-9-18)16-24-22(23-3)26-13-11-25(12-14-26)21(27)20-10-7-15-28-20/h4-6,8-9,17,19-20H,7,10-16H2,1-3H3,(H,23,24)
InChIKeyJQUCPBSSRXNJKP-UHFFFAOYSA-N
XLogP2.32
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-(diethylamino)-2-phenylethyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111301643
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
N-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300980
N'-methyl-4-(oxolane-2-carbonyl)-N-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301756
2-[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]-N-(2-phenylethyl)acetamide
CID 111301601
4-(oxolane-2-carbonyl)-N-(2-phenylbutyl)piperazine-1-carboxamide
CID 86914075
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
N-(2-methyl-1-phenylpropyl)-4-(oxolane-2-carbonyl)piperazine-1-carboxamide
CID 86914120
N'-methyl-N-[2-methyl-2-(2-methylphenyl)propyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111302159
N-(furan-2-ylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300836
N'-methyl-4-(oxolane-2-carbonyl)-N-propylpiperazine-1-carboximidamide
CID 111301255
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302030

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The IUPAC name of N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide (CID 111300971) is N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide.
What is the SMILES notation for N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The canonical SMILES for N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is C/N=C(\NCC(c1ccccc1)C(C)C)N1CCN(C(=O)C2CCCO2)CC1.
What is the InChIKey of N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
The InChIKey is JQUCPBSSRXNJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2/c1-17(2)19(18-8-5-4-6-9-18)16-24-22(23-3)26-13-11-25(12-14-26)21(27)20-10-7-15-28-20/h4-6,8-9,17,19-20H,7,10-16H2,1-3H3,(H,23,24).
What are the key properties of N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide?
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide has a molecular weight of 386.54 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide is sourced from PubChem (CID 111300971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).