4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide

C17H25N7O — CID 111290289

IUPAC4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1nncn1C)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C17H25N7O/c1-18-17(19-12-16-21-20-13-22(16)2)24-9-7-23(8-10-24)14-5-4-6-15(11-14)25-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,18,19)
InChIKeyCDPVFIYVQNAHFZ-UHFFFAOYSA-N
MW343.44 g/mol
LogP0.72
Rot. Bonds4

About 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide

4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111290289) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111290289
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1nncn1C)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C17H25N7O/c1-18-17(19-12-16-21-20-13-22(16)2)24-9-7-23(8-10-24)14-5-4-6-15(11-14)25-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,18,19)
InChIKeyCDPVFIYVQNAHFZ-UHFFFAOYSA-N
XLogP0.72
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290958
4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111290543
N-[[4-(methoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111289968
4-(3-methoxyphenyl)-N'-methyl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111289996
4-(3-methoxyphenyl)-N'-methyl-N-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111291180
N-[[4-(ethoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111291155
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290398
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111290429
3-(4-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111732077
ethyl 4-[N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111162740

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide (CID 111290289) is 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1nncn1C)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is CDPVFIYVQNAHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-18-17(19-12-16-21-20-13-22(16)2)24-9-7-23(8-10-24)14-5-4-6-15(11-14)25-3/h4-6,11,13H,7-10,12H2,1-3H3,(H,18,19).
What are the key properties of 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide?
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 343.44 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111290289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).