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

C23H29N7O — CID 111133871

IUPAC4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H29N7O/c1-24-23(26-15-19-6-5-7-20(14-19)16-30-18-25-17-27-30)29-12-10-28(11-13-29)21-8-3-4-9-22(21)31-2/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,24,26)
InChIKeyWPJRJCVBCCMBIC-UHFFFAOYSA-N
MW419.53 g/mol
LogP2.23
Rot. Bonds6

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

4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111133871) has the molecular formula C23H29N7O and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111133871
Molecular FormulaC23H29N7O
Molecular Weight419.53 g/mol
Exact Mass419.24
IUPAC Name4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C23H29N7O/c1-24-23(26-15-19-6-5-7-20(14-19)16-30-18-25-17-27-30)29-12-10-28(11-13-29)21-8-3-4-9-22(21)31-2/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,24,26)
InChIKeyWPJRJCVBCCMBIC-UHFFFAOYSA-N
XLogP2.23
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 52.23
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

N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133537
N-[(3-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111132617
4-(2-methoxyphenyl)-N'-methyl-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133540
4-(2-methoxyphenyl)-N'-methyl-N-[(3-sulfamoylphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133200
4-ethoxy-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperidine-1-carboximidamide
CID 111960131
4-(2-methoxyphenyl)-N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133328
N-[(4-fluorophenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133655
N-[[3-(2-methoxyethoxy)phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133404
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111133148
N-ethyl-4-(2-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148945
N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-4-(2-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111133247
1-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111322378

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111133871) is 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide is C/N=C(\NCc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is WPJRJCVBCCMBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O/c1-24-23(26-15-19-6-5-7-20(14-19)16-30-18-25-17-27-30)29-12-10-28(11-13-29)21-8-3-4-9-22(21)31-2/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H,24,26).
What are the key properties of 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 419.53 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111133871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).