1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C18H29F2IN4 — CID 111901956

IUPAC1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCN(C(C)C)C1CC1.I
InChIInChI=1S/C18H28F2N4.HI/c1-4-21-18(22-9-10-24(13(2)3)16-6-7-16)23-12-14-11-15(19)5-8-17(14)20;/h5,8,11,13,16H,4,6-7,9-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyBXOZBSZSMPGCID-UHFFFAOYSA-N
MW466.36 g/mol
LogP3.51
Rot. Bonds8

About 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111901956) has the molecular formula C18H29F2IN4 and a molecular weight of 466.36 g/mol. Its IUPAC name is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111901956
Molecular FormulaC18H29F2IN4
Molecular Weight466.36 g/mol
Exact Mass466.14
IUPAC Name1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCN(C(C)C)C1CC1.I
InChIInChI=1S/C18H28F2N4.HI/c1-4-21-18(22-9-10-24(13(2)3)16-6-7-16)23-12-14-11-15(19)5-8-17(14)20;/h5,8,11,13,16H,4,6-7,9-10,12H2,1-3H3,(H2,21,22,23);1H
InChIKeyBXOZBSZSMPGCID-UHFFFAOYSA-N
XLogP3.51
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217242
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111903006
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111901691
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851248
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111902205
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111901640
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111783091
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 110970487
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111903056

Frequently Asked Questions

What is the IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111901956) is 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)NCCN(C(C)C)C1CC1.I.
What is the InChIKey of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is BXOZBSZSMPGCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2N4.HI/c1-4-21-18(22-9-10-24(13(2)3)16-6-7-16)23-12-14-11-15(19)5-8-17(14)20;/h5,8,11,13,16H,4,6-7,9-10,12H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 466.36 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111901956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).