2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide

C16H25ClIN3 — CID 111771965

IUPAC2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NC(C)C.I
InChIInChI=1S/C16H24ClN3.HI/c1-4-18-15(20-12(2)3)19-11-16(8-9-16)13-6-5-7-14(17)10-13;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,18,19,20);1H
InChIKeyXDELTHQNYSLZBW-UHFFFAOYSA-N
MW421.75 g/mol
LogP3.95
Rot. Bonds5

About 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111771965) has the molecular formula C16H25ClIN3 and a molecular weight of 421.75 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
PubChem CID111771965
Molecular FormulaC16H25ClIN3
Molecular Weight421.75 g/mol
Exact Mass421.08
IUPAC Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NC(C)C.I
InChIInChI=1S/C16H24ClN3.HI/c1-4-18-15(20-12(2)3)19-11-16(8-9-16)13-6-5-7-14(17)10-13;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,18,19,20);1H
InChIKeyXDELTHQNYSLZBW-UHFFFAOYSA-N
XLogP3.95
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.75
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111179536
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640085
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111986702
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774898
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126844
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111640072
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111640061
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111640512
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111640505
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111640065
3-[[N-ethyl-N'-[[1-(3-fluorophenyl)cyclopropyl]methyl]carbamimidoyl]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111638665

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide (CID 111771965) is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NC(C)C.I.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is XDELTHQNYSLZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3.HI/c1-4-18-15(20-12(2)3)19-11-16(8-9-16)13-6-5-7-14(17)10-13;/h5-7,10,12H,4,8-9,11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide?
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 421.75 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111771965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).