N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C21H31IN4O2 — CID 119161308

IUPACN-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CC1Cc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H30N4O2.HI/c1-22-21(23-18-15-17(18)14-16-6-3-2-4-7-16)25-11-9-24(10-12-25)20(26)19-8-5-13-27-19;/h2-4,6-7,17-19H,5,8-15H2,1H3,(H,22,23);1H
InChIKeyQEMKMUJEHXNJPW-UHFFFAOYSA-N
MW498.41 g/mol
LogP2.13
Rot. Bonds4

About N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119161308) has the molecular formula C21H31IN4O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119161308
Molecular FormulaC21H31IN4O2
Molecular Weight498.41 g/mol
Exact Mass498.15
IUPAC NameN-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CC1Cc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I
InChIInChI=1S/C21H30N4O2.HI/c1-22-21(23-18-15-17(18)14-16-6-3-2-4-7-16)25-11-9-24(10-12-25)20(26)19-8-5-13-27-19;/h2-4,6-7,17-19H,5,8-15H2,1H3,(H,22,23);1H
InChIKeyQEMKMUJEHXNJPW-UHFFFAOYSA-N
XLogP2.13
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 52.13
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-(2-benzylcyclopropyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119138382
N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 119161477
N-(3-benzylsulfonylpropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302252
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-[(1-phenylcyclopropyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111301756
N-(2-benzylcyclopropyl)-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide;hydroiodide
CID 119162483
N'-methyl-N-(3-methyl-2-phenylbutyl)-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide
CID 111300971
N'-methyl-4-(oxolane-2-carbonyl)-N-(3-phenylbutyl)piperazine-1-carboximidamide;hydroiodide
CID 111302152
N-[(2-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111302794
(4-benzylpiperidin-1-yl)-[(2S)-oxolan-2-yl]methanone
CID 40606305
N-[(4-fluorophenyl)methyl]-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 111300430
N-[3-[[[N-methyl-C-[4-(oxolane-2-carbonyl)piperazin-1-yl]carbonimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111302626

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 119161308) is N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1CC1Cc1ccccc1)N1CCN(C(=O)C2CCCO2)CC1.I.
What is the InChIKey of N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is QEMKMUJEHXNJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2.HI/c1-22-21(23-18-15-17(18)14-16-6-3-2-4-7-16)25-11-9-24(10-12-25)20(26)19-8-5-13-27-19;/h2-4,6-7,17-19H,5,8-15H2,1H3,(H,22,23);1H.
What are the key properties of N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?
N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 498.41 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylcyclopropyl)-N'-methyl-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119161308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).