N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide

C20H30FIN6O — CID 111518750

IUPACN-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C20H29FN6O.HI/c1-5-22-19(24-14-18(28)25-20(2,3)4)23-12-10-16-11-13-27(26-16)17-8-6-15(21)7-9-17;/h6-9,11,13H,5,10,12,14H2,1-4H3,(H,25,28)(H2,22,23,24);1H
InChIKeyBTUCDZRIJOYJHN-UHFFFAOYSA-N
MW516.40 g/mol
LogP2.64
Rot. Bonds7

About N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (PubChem CID 111518750) has the molecular formula C20H30FIN6O and a molecular weight of 516.40 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
PubChem CID111518750
Molecular FormulaC20H30FIN6O
Molecular Weight516.40 g/mol
Exact Mass516.15
IUPAC NameN-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccn(-c2ccc(F)cc2)n1.I
InChIInChI=1S/C20H29FN6O.HI/c1-5-22-19(24-14-18(28)25-20(2,3)4)23-12-10-16-11-13-27(26-16)17-8-6-15(21)7-9-17;/h6-9,11,13H,5,10,12,14H2,1-4H3,(H,25,28)(H2,22,23,24);1H
InChIKeyBTUCDZRIJOYJHN-UHFFFAOYSA-N
XLogP2.64
TPSA83.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.40
LogP ≤ 52.64
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 N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;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-2-[[ethylamino-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethylamino]methylidene]amino]acetamide
CID 111385862
1,3-diethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine
CID 86777915
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111519448
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-(2-pyridin-2-ylethyl)guanidine
CID 111512027
1-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512857
1-ethyl-3-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111513447
N-tert-butyl-2-[[ethylamino-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111383925
1-ethyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-3-prop-2-enylguanidine;hydroiodide
CID 136924564
N-tert-butyl-2-[[N-ethyl-N'-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]acetamide
CID 111382855
1-tert-butyl-2-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]guanidine;hydroiodide
CID 111821251
2-amino-N-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethyl]-2-methylpentanamide;hydrochloride
CID 119806251
N-tert-butyl-2-[[[2-(2,3-difluorophenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111566646

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide (CID 111518750) is N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)NCCc1ccn(-c2ccc(F)cc2)n1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is BTUCDZRIJOYJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN6O.HI/c1-5-22-19(24-14-18(28)25-20(2,3)4)23-12-10-16-11-13-27(26-16)17-8-6-15(21)7-9-17;/h6-9,11,13H,5,10,12,14H2,1-4H3,(H,25,28)(H2,22,23,24);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 516.40 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[2-[1-(4-fluorophenyl)pyrazol-3-yl]ethylamino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111518750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).