2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

C19H29ClN4 — CID 111640512

IUPAC2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCC1CCN(C)C1
InChIInChI=1S/C19H29ClN4/c1-3-21-18(22-12-15-7-10-24(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyOKVSNTZLTKBYFF-UHFFFAOYSA-N
MW348.92 g/mol
LogP2.88
Rot. Bonds6

About 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine

2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 111640512) has the molecular formula C19H29ClN4 and a molecular weight of 348.92 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID111640512
Molecular FormulaC19H29ClN4
Molecular Weight348.92 g/mol
Exact Mass348.21
IUPAC Name2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCC1CCN(C)C1
InChIInChI=1S/C19H29ClN4/c1-3-21-18(22-12-15-7-10-24(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H2,21,22,23)
InChIKeyOKVSNTZLTKBYFF-UHFFFAOYSA-N
XLogP2.88
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.88
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'}

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Related Compounds

1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111638738
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111572762
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640085
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111262820
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-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111640221
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111176494
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111774898
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
CID 111639980
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111771965
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(4-methylmorpholin-2-yl)methyl]guanidine
CID 111572629
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111640072

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 111640512) is 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is CCN/C(=N\CC1(c2cccc(Cl)c2)CC1)NCC1CCN(C)C1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is OKVSNTZLTKBYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29ClN4/c1-3-21-18(22-12-15-7-10-24(2)13-15)23-14-19(8-9-19)16-5-4-6-17(20)11-16/h4-6,11,15H,3,7-10,12-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 348.92 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 111640512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).