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

C16H30IN5 — CID 109451900

IUPACN',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCn1cc(C)cn1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C16H29N5.HI/c1-13-10-19-20(11-13)9-7-8-18-14(17-6)21-12-15(2,3)16(21,4)5;/h10-11H,7-9,12H2,1-6H3,(H,17,18);1H
InChIKeyZWKZHKQOICEFKX-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.90
Rot. Bonds4

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

N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide (PubChem CID 109451900) has the molecular formula C16H30IN5 and a molecular weight of 419.36 g/mol. Its IUPAC name is N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide
PubChem CID109451900
Molecular FormulaC16H30IN5
Molecular Weight419.36 g/mol
Exact Mass419.15
IUPAC NameN',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCn1cc(C)cn1)N1CC(C)(C)C1(C)C.I
InChIInChI=1S/C16H29N5.HI/c1-13-10-19-20(11-13)9-7-8-18-14(17-6)21-12-15(2,3)16(21,4)5;/h10-11H,7-9,12H2,1-6H3,(H,17,18);1H
InChIKeyZWKZHKQOICEFKX-UHFFFAOYSA-N
XLogP2.90
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide
CID 109451901
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109441716
N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961274
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981238
N-(3-methoxypropyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453350
3,3-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 71868427
N',2,2,3,3-pentamethyl-N-[(2-methylpyrazol-3-yl)methyl]azetidine-1-carboximidamide;hydroiodide
CID 109453024
4-(2-fluorophenyl)-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]piperazine-1-carboximidamide
CID 111148895
N-(5-methoxypentyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109453954
N-[3-(4-methylpyrazol-1-yl)propyl]acetamide
CID 19328226
N-(2-imidazol-1-ylethyl)-N',2,2,3,3-pentamethylazetidine-1-carboximidamide
CID 109451863
3-benzyl-N'-methyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111724857

Frequently Asked Questions

What is the IUPAC name of N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide (CID 109451900) is N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCn1cc(C)cn1)N1CC(C)(C)C1(C)C.I.
What is the InChIKey of N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide?
The InChIKey is ZWKZHKQOICEFKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5.HI/c1-13-10-19-20(11-13)9-7-8-18-14(17-6)21-12-15(2,3)16(21,4)5;/h10-11H,7-9,12H2,1-6H3,(H,17,18);1H.
What are the key properties of N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide?
N',2,2,3,3-pentamethyl-N-[3-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide has a molecular weight of 419.36 g/mol, XLogP of 2.90, 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-(4-methylpyrazol-1-yl)propyl]azetidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 109451900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).