N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide

C21H36IN5O — CID 110962068

IUPACN'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-18(2)20(25-13-15-27-16-14-25)17-23-21(22-3)26-11-9-24(10-12-26)19-7-5-4-6-8-19;/h4-8,18,20H,9-17H2,1-3H3,(H,22,23);1H
InChIKeyBAIYPXXUNRKKQF-UHFFFAOYSA-N
MW501.46 g/mol
LogP2.36
Rot. Bonds5

About N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide

N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide (PubChem CID 110962068) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide
PubChem CID110962068
Molecular FormulaC21H36IN5O
Molecular Weight501.46 g/mol
Exact Mass501.20
IUPAC NameN'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC(C(C)C)N1CCOCC1)N1CCN(c2ccccc2)CC1.I
InChIInChI=1S/C21H35N5O.HI/c1-18(2)20(25-13-15-27-16-14-25)17-23-21(22-3)26-11-9-24(10-12-26)19-7-5-4-6-8-19;/h4-8,18,20H,9-17H2,1-3H3,(H,22,23);1H
InChIKeyBAIYPXXUNRKKQF-UHFFFAOYSA-N
XLogP2.36
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961570
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724066
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342370
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961824
N-(3-ethyl-2-morpholin-4-ylpentyl)-4-phenylpiperazine-1-carboxamide
CID 42954539
N'-methyl-N-(2-morpholin-4-yl-2-phenylethyl)-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111207894
N'-methyl-N-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide
CID 110961989
N-[2-cyclopropyl-2-(dimethylamino)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110962048
N-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961993
N'-methyl-N-(4-methyl-2-morpholin-4-ylpentyl)-4-pyridin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111221102
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111931142
4-(furan-2-carbonyl)-N'-methyl-N-[2-(4-phenylpiperazin-1-yl)propyl]piperazine-1-carboximidamide
CID 111167001

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide (CID 110962068) is N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide is C/N=C(\NCC(C(C)C)N1CCOCC1)N1CCN(c2ccccc2)CC1.I.
What is the InChIKey of N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide?
The InChIKey is BAIYPXXUNRKKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-18(2)20(25-13-15-27-16-14-25)17-23-21(22-3)26-11-9-24(10-12-26)19-7-5-4-6-8-19;/h4-8,18,20H,9-17H2,1-3H3,(H,22,23);1H.
What are the key properties of N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide?
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-phenylpiperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110962068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).