1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

C18H22ClFIN3O — CID 110050571

IUPAC1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCC1(c2ccc(F)cc2Cl)CC1.I
InChIInChI=1S/C18H21ClFN3O.HI/c1-21-17(22-9-6-14-3-2-10-24-14)23-12-18(7-8-18)15-5-4-13(20)11-16(15)19;/h2-5,10-11H,6-9,12H2,1H3,(H2,21,22,23);1H
InChIKeyNMCKOGVLWWRUMO-UHFFFAOYSA-N
MW477.75 g/mol
LogP4.13
Rot. Bonds6

About 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 110050571) has the molecular formula C18H22ClFIN3O and a molecular weight of 477.75 g/mol. Its IUPAC name is 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID110050571
Molecular FormulaC18H22ClFIN3O
Molecular Weight477.75 g/mol
Exact Mass477.05
IUPAC Name1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1ccco1)NCC1(c2ccc(F)cc2Cl)CC1.I
InChIInChI=1S/C18H21ClFN3O.HI/c1-21-17(22-9-6-14-3-2-10-24-14)23-12-18(7-8-18)15-5-4-13(20)11-16(15)19;/h2-5,10-11H,6-9,12H2,1H3,(H2,21,22,23);1H
InChIKeyNMCKOGVLWWRUMO-UHFFFAOYSA-N
XLogP4.13
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 54.13
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-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111355012
2-[[[[1-(2,4-difluorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110050547
1-[2-(4-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111228882
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111354047
1-[2-(furan-2-yl)ethyl]-3-[(1-hydroxycyclobutyl)methyl]-2-methylguanidine
CID 119148733
2-[[[[1-(2-chlorophenyl)cyclopropyl]methylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110051277
1-[2-(furan-2-yl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 119149758
1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine
CID 111544379
1-[(4-ethylsulfanyloxan-4-yl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111831091
1-[2-(2-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111355633
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111444506
1-[2-(3,5-dimethylphenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111649605

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 110050571) is 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1ccco1)NCC1(c2ccc(F)cc2Cl)CC1.I.
What is the InChIKey of 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is NMCKOGVLWWRUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O.HI/c1-21-17(22-9-6-14-3-2-10-24-14)23-12-18(7-8-18)15-5-4-13(20)11-16(15)19;/h2-5,10-11H,6-9,12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide?
1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 477.75 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-chloro-4-fluorophenyl)cyclopropyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110050571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).