N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C25H33IN6O — CID 111864489

IUPACN-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)NCCc2ccc(-n3cccn3)cc2)cc1.I
InChIInChI=1S/C25H32N6O.HI/c1-3-6-24(32)30-22-11-7-21(8-12-22)19-28-25(26-4-2)27-17-15-20-9-13-23(14-10-20)31-18-5-16-29-31;/h5,7-14,16,18H,3-4,6,15,17,19H2,1-2H3,(H,30,32)(H2,26,27,28);1H
InChIKeyNXLWDEFZXKGEKI-UHFFFAOYSA-N
MW560.48 g/mol
LogP4.53
Rot. Bonds10

About N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111864489) has the molecular formula C25H33IN6O and a molecular weight of 560.48 g/mol. Its IUPAC name is N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

Compound NameN-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
PubChem CID111864489
Molecular FormulaC25H33IN6O
Molecular Weight560.48 g/mol
Exact Mass560.18
IUPAC NameN-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
SMILESCCCC(=O)Nc1ccc(C/N=C(\NCC)NCCc2ccc(-n3cccn3)cc2)cc1.I
InChIInChI=1S/C25H32N6O.HI/c1-3-6-24(32)30-22-11-7-21(8-12-22)19-28-25(26-4-2)27-17-15-20-9-13-23(14-10-20)31-18-5-16-29-31;/h5,7-14,16,18H,3-4,6,15,17,19H2,1-2H3,(H,30,32)(H2,26,27,28);1H
InChIKeyNXLWDEFZXKGEKI-UHFFFAOYSA-N
XLogP4.53
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 54.53
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

1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
N-[4-[[[N'-methyl-N-[2-(4-pyrazol-1-ylphenyl)ethyl]carbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 111864261
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-pyridin-3-ylacetamide
CID 111864634
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632315
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111864184
1-ethyl-2-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863667
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111864457

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The IUPAC name of N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111864489) is N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide.
What is the SMILES notation for N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The canonical SMILES for N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(C/N=C(\NCC)NCCc2ccc(-n3cccn3)cc2)cc1.I.
What is the InChIKey of N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
The InChIKey is NXLWDEFZXKGEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O.HI/c1-3-6-24(32)30-22-11-7-21(8-12-22)19-28-25(26-4-2)27-17-15-20-9-13-23(14-10-20)31-18-5-16-29-31;/h5,7-14,16,18H,3-4,6,15,17,19H2,1-2H3,(H,30,32)(H2,26,27,28);1H.
What are the key properties of N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide?
N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111864489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).