N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

C22H34IN5O — CID 119161477

IUPACN-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CC1Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C22H33N5O.HI/c1-23-22(24-20-16-19(20)15-18-7-3-2-4-8-18)27-13-11-25(12-14-27)17-21(28)26-9-5-6-10-26;/h2-4,7-8,19-20H,5-6,9-17H2,1H3,(H,23,24);1H
InChIKeyBWDXQFUPPIAKFW-UHFFFAOYSA-N
MW511.45 g/mol
LogP2.05
Rot. Bonds5

About N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide

N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 119161477) has the molecular formula C22H34IN5O and a molecular weight of 511.45 g/mol. Its IUPAC name is N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
PubChem CID119161477
Molecular FormulaC22H34IN5O
Molecular Weight511.45 g/mol
Exact Mass511.18
IUPAC NameN-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NC1CC1Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1.I
InChIInChI=1S/C22H33N5O.HI/c1-23-22(24-20-16-19(20)15-18-7-3-2-4-8-18)27-13-11-25(12-14-27)17-21(28)26-9-5-6-10-26;/h2-4,7-8,19-20H,5-6,9-17H2,1H3,(H,23,24);1H
InChIKeyBWDXQFUPPIAKFW-UHFFFAOYSA-N
XLogP2.05
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 52.05
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-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
CID 119161308
N-(2-benzylcyclopropyl)-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162459
N-(2-benzylcyclopropyl)-3-(2,5-dihydropyrrol-1-yl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119162491
N-(2-benzylcyclopropyl)-N'-methyl-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide;hydroiodide
CID 119163023
N-(2-benzylcyclopropyl)-3-(2,5-dihydropyrrol-1-yl)-N'-methylpyrrolidine-1-carboximidamide
CID 119162492
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-(2-naphthalen-1-ylethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111367076
4-[2-(azepan-1-yl)-2-oxoethyl]-N'-methyl-N-[(3-nitrophenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111419624
N'-methyl-N-[(3-nitrophenyl)methyl]-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111419834
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
2-(azepan-1-yl)-1-(4-benzylpiperazin-1-yl)ethanone
CID 109002010

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide (CID 119161477) is N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is C/N=C(/NC1CC1Cc1ccccc1)N1CCN(CC(=O)N2CCCC2)CC1.I.
What is the InChIKey of N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
The InChIKey is BWDXQFUPPIAKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.HI/c1-23-22(24-20-16-19(20)15-18-7-3-2-4-8-18)27-13-11-25(12-14-27)17-21(28)26-9-5-6-10-26;/h2-4,7-8,19-20H,5-6,9-17H2,1H3,(H,23,24);1H.
What are the key properties of N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide?
N-(2-benzylcyclopropyl)-N'-methyl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 2.05, 5 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-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119161477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).