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

C24H31N7O — CID 111133537

IUPACN-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C24H31N7O/c1-3-26-24(27-16-20-7-6-8-21(15-20)17-31-19-25-18-28-31)30-13-11-29(12-14-30)22-9-4-5-10-23(22)32-2/h4-10,15,18-19H,3,11-14,16-17H2,1-2H3,(H,26,27)
InChIKeyQCRDIHCDUHDVAM-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.62
Rot. Bonds7

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

N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide (PubChem CID 111133537) has the molecular formula C24H31N7O and a molecular weight of 433.56 g/mol. Its IUPAC name is N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
PubChem CID111133537
Molecular FormulaC24H31N7O
Molecular Weight433.56 g/mol
Exact Mass433.26
IUPAC NameN-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2OC)CC1
InChIInChI=1S/C24H31N7O/c1-3-26-24(27-16-20-7-6-8-21(15-20)17-31-19-25-18-28-31)30-13-11-29(12-14-30)22-9-4-5-10-23(22)32-2/h4-10,15,18-19H,3,11-14,16-17H2,1-2H3,(H,26,27)
InChIKeyQCRDIHCDUHDVAM-UHFFFAOYSA-N
XLogP2.62
TPSA70.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.62
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-fluorophenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111148945
4-(2-methoxyphenyl)-N'-methyl-N-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111133871
N-ethyl-6,7-dimethoxy-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 111268794
N-ethyl-4-(2-methoxyphenyl)-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111133568
N-ethyl-4-(2-methoxyphenyl)-N'-[(3,4,5-trimethoxyphenyl)methyl]piperazine-1-carboximidamide
CID 111133661
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132638
N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111133157
3-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]-N-propylbenzamide;hydroiodide
CID 111133162
N-ethyl-4-[[[ethylamino-[4-(2-methoxyphenyl)piperazin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111132954
N-ethyl-4-(2-methoxyphenyl)-N'-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperazine-1-carboximidamide
CID 111133857
N-ethyl-4-(2-hydroxyphenyl)-N'-[[3-(morpholin-4-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide
CID 111184592
N-ethyl-N'-[(6-imidazol-1-yl-3-pyridinyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboximidamide;hydroiodide
CID 111133716

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The IUPAC name of N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide (CID 111133537) is N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide.
What is the SMILES notation for N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The canonical SMILES for N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)N1CCN(c2ccccc2OC)CC1.
What is the InChIKey of N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
The InChIKey is QCRDIHCDUHDVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O/c1-3-26-24(27-16-20-7-6-8-21(15-20)17-31-19-25-18-28-31)30-13-11-29(12-14-30)22-9-4-5-10-23(22)32-2/h4-10,15,18-19H,3,11-14,16-17H2,1-2H3,(H,26,27).
What are the key properties of N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide?
N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide has a molecular weight of 433.56 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(2-methoxyphenyl)-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111133537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).