N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide

C24H31IN6O — CID 111864473

IUPACN-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1ccccc1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C24H30N6O.HI/c1-2-25-24(27-16-6-15-26-23(31)21-8-4-3-5-9-21)28-18-14-20-10-12-22(13-11-20)30-19-7-17-29-30;/h3-5,7-13,17,19H,2,6,14-16,18H2,1H3,(H,26,31)(H2,25,27,28);1H
InChIKeyRUVOVKZSQVUYPP-UHFFFAOYSA-N
MW546.46 g/mol
LogP3.41
Rot. Bonds10

About N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide

N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide (PubChem CID 111864473) has the molecular formula C24H31IN6O and a molecular weight of 546.46 g/mol. Its IUPAC name is N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide
PubChem CID111864473
Molecular FormulaC24H31IN6O
Molecular Weight546.46 g/mol
Exact Mass546.16
IUPAC NameN-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\CCCNC(=O)c1ccccc1)NCCc1ccc(-n2cccn2)cc1.I
InChIInChI=1S/C24H30N6O.HI/c1-2-25-24(27-16-6-15-26-23(31)21-8-4-3-5-9-21)28-18-14-20-10-12-22(13-11-20)30-19-7-17-29-30;/h3-5,7-13,17,19H,2,6,14-16,18H2,1H3,(H,26,31)(H2,25,27,28);1H
InChIKeyRUVOVKZSQVUYPP-UHFFFAOYSA-N
XLogP3.41
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.46
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863997
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111530926
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168
2-[2-(benzenesulfonyl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111864475
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111863823
1-ethyl-2-[4-(4-ethylpiperazin-1-yl)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863859
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863692
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632315
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide (CID 111864473) is N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide is CCN/C(=N\CCCNC(=O)c1ccccc1)NCCc1ccc(-n2cccn2)cc1.I.
What is the InChIKey of N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide?
The InChIKey is RUVOVKZSQVUYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O.HI/c1-2-25-24(27-16-6-15-26-23(31)21-8-4-3-5-9-21)28-18-14-20-10-12-22(13-11-20)30-19-7-17-29-30;/h3-5,7-13,17,19H,2,6,14-16,18H2,1H3,(H,26,31)(H2,25,27,28);1H.
What are the key properties of N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide?
N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide has a molecular weight of 546.46 g/mol, XLogP of 3.41, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111864473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).