N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide

C22H36IN5O — CID 109453945

IUPACN',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCN(c2ccccc2)CC1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C22H35N5O.HI/c1-21(2)17-27(22(21,3)4)20(23-5)24-12-11-19(28)26-15-13-25(14-16-26)18-9-7-6-8-10-18;/h6-10H,11-17H2,1-5H3,(H,23,24);1H
InChIKeyRMQMAJNQPYXRNT-UHFFFAOYSA-N
MW513.47 g/mol
LogP3.04
Rot. Bonds4

About N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide

N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide (PubChem CID 109453945) has the molecular formula C22H36IN5O and a molecular weight of 513.47 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide
PubChem CID109453945
Molecular FormulaC22H36IN5O
Molecular Weight513.47 g/mol
Exact Mass513.20
IUPAC NameN',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCC(=O)N1CCN(c2ccccc2)CC1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C22H35N5O.HI/c1-21(2)17-27(22(21,3)4)20(23-5)24-12-11-19(28)26-15-13-25(14-16-26)18-9-7-6-8-10-18;/h6-10H,11-17H2,1-5H3,(H,23,24);1H
InChIKeyRMQMAJNQPYXRNT-UHFFFAOYSA-N
XLogP3.04
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.47
LogP ≤ 53.04
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-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109452688
N'-methyl-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961354
2-methyl-1-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981322
1-(2-methoxyethyl)-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 110940839
N,N-dimethyl-3-[[N-methyl-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]propanamide
CID 110961891
N'-methyl-N-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961532
2-methyl-1-(2-methylcyclopropyl)-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111961272
1-[3-(azepan-1-yl)propyl]-2-methyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111325373
N-benzyl-N',2,2,3,3-pentamethylazetidine-1-carboximidamide;hydroiodide
CID 109453353
N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pentanamide
CID 60608501
3-(ethylamino)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 62831183
methyl 3-[[N-methyl-C-(2,2,3,3-tetramethylazetidin-1-yl)carbonimidoyl]amino]propanoate
CID 109453366

Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide (CID 109453945) is N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide is C/N=C(\NCCC(=O)N1CCN(c2ccccc2)CC1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide?
The InChIKey is RMQMAJNQPYXRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O.HI/c1-21(2)17-27(22(21,3)4)20(23-5)24-12-11-19(28)26-15-13-25(14-16-26)18-9-7-6-8-10-18;/h6-10H,11-17H2,1-5H3,(H,23,24);1H.
What are the key properties of N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide?
N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide has a molecular weight of 513.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',2,2,3,3-pentamethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109453945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).