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

C23H29IN6O — CID 111850953

IUPACN-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C23H28N6O.HI/c1-3-24-23(25-15-19-8-6-11-22(14-19)28-18(2)30)26-16-20-9-4-5-10-21(20)17-29-13-7-12-27-29;/h4-14H,3,15-17H2,1-2H3,(H,28,30)(H2,24,25,26);1H
InChIKeyZRZIFMZMQYEYMT-UHFFFAOYSA-N
MW532.43 g/mol
LogP3.76
Rot. Bonds8

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

N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111850953) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
PubChem CID111850953
Molecular FormulaC23H29IN6O
Molecular Weight532.43 g/mol
Exact Mass532.14
IUPAC NameN-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(NC(C)=O)c1)NCc1ccccc1Cn1cccn1.I
InChIInChI=1S/C23H28N6O.HI/c1-3-24-23(25-15-19-8-6-11-22(14-19)28-18(2)30)26-16-20-9-4-5-10-21(20)17-29-13-7-12-27-29;/h4-14H,3,15-17H2,1-2H3,(H,28,30)(H2,24,25,26);1H
InChIKeyZRZIFMZMQYEYMT-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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'}

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Related Compounds

N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111850648
3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111849706
N-[4-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111851684
N-tert-butyl-3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]benzamide
CID 111851246
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
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111233519
1-ethyl-2-[(4-methylsulfanylphenyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851774
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111845993
N-[3-[[[ethylamino(propylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111227181
N-[3-[[[ethylamino-(2-phenylethylamino)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide
CID 111134217
N-[3-[[[ethylamino-[(2-ethylphenyl)methylamino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111635921

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The IUPAC name of N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide (CID 111850953) is N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide.
What is the SMILES notation for N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The canonical SMILES for N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide is CCN/C(=N\Cc1cccc(NC(C)=O)c1)NCc1ccccc1Cn1cccn1.I.
What is the InChIKey of N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
The InChIKey is ZRZIFMZMQYEYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-3-24-23(25-15-19-8-6-11-22(14-19)28-18(2)30)26-16-20-9-4-5-10-21(20)17-29-13-7-12-27-29;/h4-14H,3,15-17H2,1-2H3,(H,28,30)(H2,24,25,26);1H.
What are the key properties of N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide?
N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[ethylamino-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111850953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).