2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

C18H31FIN5O — CID 111805359

IUPAC2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(C/N=C(\N)NC(C)COC)cc2F)CC1.I
InChIInChI=1S/C18H30FN5O.HI/c1-4-23-7-9-24(10-8-23)17-6-5-15(11-16(17)19)12-21-18(20)22-14(2)13-25-3;/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H3,20,21,22);1H
InChIKeyZPVZKQKXYBSCSR-UHFFFAOYSA-N
MW479.38 g/mol
LogP2.02
Rot. Bonds7

About 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111805359) has the molecular formula C18H31FIN5O and a molecular weight of 479.38 g/mol. Its IUPAC name is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111805359
Molecular FormulaC18H31FIN5O
Molecular Weight479.38 g/mol
Exact Mass479.16
IUPAC Name2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN1CCN(c2ccc(C/N=C(\N)NC(C)COC)cc2F)CC1.I
InChIInChI=1S/C18H30FN5O.HI/c1-4-23-7-9-24(10-8-23)17-6-5-15(11-16(17)19)12-21-18(20)22-14(2)13-25-3;/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H3,20,21,22);1H
InChIKeyZPVZKQKXYBSCSR-UHFFFAOYSA-N
XLogP2.02
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
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

2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
CID 111805373
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111107704
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-propylguanidine;hydroiodide
CID 111805393
1,1-diethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]guanidine;hydroiodide
CID 111805403
2-[[4-(methoxymethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111053894
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111036143
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111087153
1-[(Z)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]ethylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175665
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111061863
1-ethyl-2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111762040
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111805477
1-(1-methoxypropan-2-yl)-2-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111072498

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111805359) is 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN1CCN(c2ccc(C/N=C(\N)NC(C)COC)cc2F)CC1.I.
What is the InChIKey of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is ZPVZKQKXYBSCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN5O.HI/c1-4-23-7-9-24(10-8-23)17-6-5-15(11-16(17)19)12-21-18(20)22-14(2)13-25-3;/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 479.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111805359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).