3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C23H30IN7O — CID 111632407

IUPAC3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H29N7O.HI/c1-3-26-23(27-11-10-18-6-5-9-21(13-18)22(31)24-2)28-14-19-7-4-8-20(12-19)15-30-17-25-16-29-30;/h4-9,12-13,16-17H,3,10-11,14-15H2,1-2H3,(H,24,31)(H2,26,27,28);1H
InChIKeyATWYPGMUEIWUDK-UHFFFAOYSA-N
MW547.45 g/mol
LogP2.60
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111632407) has the molecular formula C23H30IN7O and a molecular weight of 547.45 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
PubChem CID111632407
Molecular FormulaC23H30IN7O
Molecular Weight547.45 g/mol
Exact Mass547.16
IUPAC Name3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C23H29N7O.HI/c1-3-26-23(27-11-10-18-6-5-9-21(13-18)22(31)24-2)28-14-19-7-4-8-20(12-19)15-30-17-25-16-29-30;/h4-9,12-13,16-17H,3,10-11,14-15H2,1-2H3,(H,24,31)(H2,26,27,28);1H
InChIKeyATWYPGMUEIWUDK-UHFFFAOYSA-N
XLogP2.60
TPSA96.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.45
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111136027
3-[2-[[N-ethyl-N'-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111631744
1-ethyl-3-(3-methoxypropyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110973409
3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632153
1-ethyl-3-(5-methylhexyl)-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111579581
3-[2-[[N-ethyl-N'-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632154
3-[[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111245636
3-[2-[[N-ethyl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633574
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632315
3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111196174
3-[2-[[N'-[(4-cyanophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111634206
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111901398

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111632407) is 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)NCCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
The InChIKey is ATWYPGMUEIWUDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O.HI/c1-3-26-23(27-11-10-18-6-5-9-21(13-18)22(31)24-2)28-14-19-7-4-8-20(12-19)15-30-17-25-16-29-30;/h4-9,12-13,16-17H,3,10-11,14-15H2,1-2H3,(H,24,31)(H2,26,27,28);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 547.45 g/mol, XLogP of 2.60, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111632407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).