N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide

C16H28IN5O — CID 119154761

IUPACN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccn1C)N1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C16H27N5O.HI/c1-13(2)15(22)20-8-10-21(11-9-20)16(17-3)18-12-14-6-5-7-19(14)4;/h5-7,13H,8-12H2,1-4H3,(H,17,18);1H
InChIKeyIOGMLUIQQNSEJX-UHFFFAOYSA-N
MW433.34 g/mol
LogP1.52
Rot. Bonds3

About N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide

N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide (PubChem CID 119154761) has the molecular formula C16H28IN5O and a molecular weight of 433.34 g/mol. Its IUPAC name is N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
PubChem CID119154761
Molecular FormulaC16H28IN5O
Molecular Weight433.34 g/mol
Exact Mass433.13
IUPAC NameN'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1cccn1C)N1CCN(C(=O)C(C)C)CC1.I
InChIInChI=1S/C16H27N5O.HI/c1-13(2)15(22)20-8-10-21(11-9-20)16(17-3)18-12-14-6-5-7-19(14)4;/h5-7,13H,8-12H2,1-4H3,(H,17,18);1H
InChIKeyIOGMLUIQQNSEJX-UHFFFAOYSA-N
XLogP1.52
TPSA52.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.34
LogP ≤ 51.52
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'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 119154691
4-cyclopropyl-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-3-oxopiperazine-1-carboximidamide;hydroiodide
CID 119155428
4-(2-bicyclo[2.2.1]heptanyl)-N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119155436
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-4-pyridin-2-ylpiperazine-1-carboximidamide
CID 119154696
2-[[N-methyl-C-[4-(2-methylpropanoyl)piperazin-1-yl]carbonimidoyl]amino]-N-propan-2-ylacetamide;hydroiodide
CID 119132409
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 119155019
N'-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,1-dioxo-1λ6-thia-4-azaspiro[5.5]undecane-4-carboximidamide
CID 119155657
N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
CID 71924347
N-[2-(furan-2-yl)-2-hydroxypropyl]-N'-methyl-4-(2-methylpropanoyl)piperazine-1-carboximidamide;hydroiodide
CID 119139695
2-methyl-3-[(1-methylpyrrol-2-yl)methylamino]-3-oxopropanoic acid
CID 106423129
methyl N-[(1-methylpyrrol-2-yl)methyl]carbamate
CID 103713450
5-amino-N-[(1-methylpyrrol-2-yl)methyl]hexanamide
CID 106416804

Frequently Asked Questions

What is the IUPAC name of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide (CID 119154761) is N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide is C/N=C(\NCc1cccn1C)N1CCN(C(=O)C(C)C)CC1.I.
What is the InChIKey of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
The InChIKey is IOGMLUIQQNSEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O.HI/c1-13(2)15(22)20-8-10-21(11-9-20)16(17-3)18-12-14-6-5-7-19(14)4;/h5-7,13H,8-12H2,1-4H3,(H,17,18);1H.
What are the key properties of N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide?
N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide has a molecular weight of 433.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-4-(2-methylpropanoyl)-N-[(1-methylpyrrol-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119154761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).