2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide

C18H28ClIN4 — CID 111131773

IUPAC2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C18H27ClN4.HI/c1-2-20-18(21-11-14-3-5-16(19)6-4-14)22-12-15-9-10-23(13-15)17-7-8-17;/h3-6,15,17H,2,7-13H2,1H3,(H2,20,21,22);1H
InChIKeyBGCGRXSRYGVBHX-UHFFFAOYSA-N
MW462.81 g/mol
LogP3.50
Rot. Bonds6

About 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide

2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111131773) has the molecular formula C18H28ClIN4 and a molecular weight of 462.81 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111131773
Molecular FormulaC18H28ClIN4
Molecular Weight462.81 g/mol
Exact Mass462.10
IUPAC Name2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1)NCC1CCN(C2CC2)C1.I
InChIInChI=1S/C18H27ClN4.HI/c1-2-20-18(21-11-14-3-5-16(19)6-4-14)22-12-15-9-10-23(13-15)17-7-8-17;/h3-6,15,17H,2,7-13H2,1H3,(H2,20,21,22);1H
InChIKeyBGCGRXSRYGVBHX-UHFFFAOYSA-N
XLogP3.50
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.81
LogP ≤ 53.50
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-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243885
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111131813
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200942
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111131064
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523753
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111880435
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109432418
1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111393677
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111197827
1-[2-(4-chlorophenyl)sulfanylethyl]-2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111372049
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine
CID 111576879

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide (CID 111131773) is 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1)NCC1CCN(C2CC2)C1.I.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is BGCGRXSRYGVBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4.HI/c1-2-20-18(21-11-14-3-5-16(19)6-4-14)22-12-15-9-10-23(13-15)17-7-8-17;/h3-6,15,17H,2,7-13H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide?
2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 462.81 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111131773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).