1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide

C17H21ClIN3O — CID 111444506

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C17H20ClN3O.HI/c1-19-16(20-11-15-6-3-9-22-15)21-12-17(7-8-17)13-4-2-5-14(18)10-13;/h2-6,9-10H,7-8,11-12H2,1H3,(H2,19,20,21);1H
InChIKeyBUOXAZSJAHNNEZ-UHFFFAOYSA-N
MW445.73 g/mol
LogP3.95
Rot. Bonds5

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide (PubChem CID 111444506) has the molecular formula C17H21ClIN3O and a molecular weight of 445.73 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
PubChem CID111444506
Molecular FormulaC17H21ClIN3O
Molecular Weight445.73 g/mol
Exact Mass445.04
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccco1)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C17H20ClN3O.HI/c1-19-16(20-11-15-6-3-9-22-15)21-12-17(7-8-17)13-4-2-5-14(18)10-13;/h2-6,9-10H,7-8,11-12H2,1H3,(H2,19,20,21);1H
InChIKeyBUOXAZSJAHNNEZ-UHFFFAOYSA-N
XLogP3.95
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.73
LogP ≤ 53.95
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-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111639806
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111640457
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111639903
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111988222
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111640054
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111640392
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898000
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111233287
2-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111640257

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide (CID 111444506) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccco1)NCC1(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide?
The InChIKey is BUOXAZSJAHNNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O.HI/c1-19-16(20-11-15-6-3-9-22-15)21-12-17(7-8-17)13-4-2-5-14(18)10-13;/h2-6,9-10H,7-8,11-12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide has a molecular weight of 445.73 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111444506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).