1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine

C20H29ClN6 — CID 109462592

IUPAC1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccnc1C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H29ClN6/c1-16-23-10-13-26(16)11-4-3-9-24-20(22-2)25-18-8-12-27(15-18)19-7-5-6-17(21)14-19/h5-7,10,13-14,18H,3-4,8-9,11-12,15H2,1-2H3,(H2,22,24,25)
InChIKeyYLHIWSOGVVXWRV-UHFFFAOYSA-N
MW388.95 g/mol
LogP3.07
Rot. Bonds7

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine (PubChem CID 109462592) has the molecular formula C20H29ClN6 and a molecular weight of 388.95 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
PubChem CID109462592
Molecular FormulaC20H29ClN6
Molecular Weight388.95 g/mol
Exact Mass388.21
IUPAC Name1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
SMILESC/N=C(\NCCCCn1ccnc1C)NC1CCN(c2cccc(Cl)c2)C1
InChIInChI=1S/C20H29ClN6/c1-16-23-10-13-26(16)11-4-3-9-24-20(22-2)25-18-8-12-27(15-18)19-7-5-6-17(21)14-19/h5-7,10,13-14,18H,3-4,8-9,11-12,15H2,1-2H3,(H2,22,24,25)
InChIKeyYLHIWSOGVVXWRV-UHFFFAOYSA-N
XLogP3.07
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.95
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 109463105
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-propylguanidine
CID 109462918
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 109463324
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-(2-cyclopropylethyl)-2-methylguanidine;hydroiodide
CID 109463861
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 109462811
1-[(1-benzylimidazol-2-yl)methyl]-3-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methylguanidine;hydroiodide
CID 109462831
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109464089
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109463660
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 109463177
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 109462607
1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772853
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-prop-2-ynylguanidine;hydroiodide
CID 109462913

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine (CID 109462592) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine.
What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine is C/N=C(\NCCCCn1ccnc1C)NC1CCN(c2cccc(Cl)c2)C1.
What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
The InChIKey is YLHIWSOGVVXWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN6/c1-16-23-10-13-26(16)11-4-3-9-24-20(22-2)25-18-8-12-27(15-18)19-7-5-6-17(21)14-19/h5-7,10,13-14,18H,3-4,8-9,11-12,15H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine?
1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine has a molecular weight of 388.95 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine is sourced from PubChem (CID 109462592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).