3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

C23H29IN6O — CID 111849706

IUPAC3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C23H28N6O.HI/c1-3-25-23(26-15-18-8-6-11-19(14-18)22(30)24-2)27-16-20-9-4-5-10-21(20)17-29-13-7-12-28-29;/h4-14H,3,15-17H2,1-2H3,(H,24,30)(H2,25,26,27);1H
InChIKeyTVOWVLWDUGDEIV-UHFFFAOYSA-N
MW532.43 g/mol
LogP3.16
Rot. Bonds8

About 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide

3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (PubChem CID 111849706) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
PubChem CID111849706
Molecular FormulaC23H29IN6O
Molecular Weight532.43 g/mol
Exact Mass532.14
IUPAC Name3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C23H28N6O.HI/c1-3-25-23(26-15-18-8-6-11-19(14-18)22(30)24-2)27-16-20-9-4-5-10-21(20)17-29-13-7-12-28-29;/h4-14H,3,15-17H2,1-2H3,(H,24,30)(H2,25,26,27);1H
InChIKeyTVOWVLWDUGDEIV-UHFFFAOYSA-N
XLogP3.16
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.43
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

Analyze 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111851246
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111850953
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111266184
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
3-[[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111900292
N-[2-[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-3-methylbenzamide
CID 111852176
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111865424
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851774
N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111851684
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993

Frequently Asked Questions

What is the IUPAC name of 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The IUPAC name of 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide (CID 111849706) is 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide.
What is the SMILES notation for 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The canonical SMILES for 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(=O)NC)c1)NCc1ccccc1Cn1cccn1.I.
What is the InChIKey of 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
The InChIKey is TVOWVLWDUGDEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-3-25-23(26-15-18-8-6-11-19(14-18)22(30)24-2)27-16-20-9-4-5-10-21(20)17-29-13-7-12-28-29;/h4-14H,3,15-17H2,1-2H3,(H,24,30)(H2,25,26,27);1H.
What are the key properties of 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide?
3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.16, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111849706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).