N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

C21H32N6O — CID 111242149

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H32N6O/c1-17-16-18(2)27(24-17)11-5-10-23-21(22-3)26-14-12-25(13-15-26)19-6-8-20(28-4)9-7-19/h6-9,16H,5,10-15H2,1-4H3,(H,22,23)
InChIKeyZIDFSZFIHIRJKT-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.30
Rot. Bonds6

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (PubChem CID 111242149) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
PubChem CID111242149
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
SMILESC/N=C(\NCCCn1nc(C)cc1C)N1CCN(c2ccc(OC)cc2)CC1
InChIInChI=1S/C21H32N6O/c1-17-16-18(2)27(24-17)11-5-10-23-21(22-3)26-14-12-25(13-15-26)19-6-8-20(28-4)9-7-19/h6-9,16H,5,10-15H2,1-4H3,(H,22,23)
InChIKeyZIDFSZFIHIRJKT-UHFFFAOYSA-N
XLogP2.30
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-ethyl-4-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 111243295
4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111303017
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methyl-4-pyrimidin-2-ylpiperazine-1-carboximidamide
CID 111205172
N-[3-(ethylsulfonylamino)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242999
N-[3-(methanesulfonamido)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111243251
4-(4-methoxyphenyl)-N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]piperazine-1-carboximidamide
CID 111243141
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-[3-(4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111278774
N-[4-(2-methoxyethoxy)butyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111242357
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210034
ethyl 1-[N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 75371510
N-[2-(2-butoxyethoxy)ethyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111499422
4-(4-methoxyphenyl)-N'-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]piperazine-1-carboximidamide;hydroiodide
CID 111242058

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide (CID 111242149) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is C/N=C(\NCCCn1nc(C)cc1C)N1CCN(c2ccc(OC)cc2)CC1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
The InChIKey is ZIDFSZFIHIRJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-17-16-18(2)27(24-17)11-5-10-23-21(22-3)26-14-12-25(13-15-26)19-6-8-20(28-4)9-7-19/h6-9,16H,5,10-15H2,1-4H3,(H,22,23).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide has a molecular weight of 384.53 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(4-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide is sourced from PubChem (CID 111242149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).