1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

C16H26ClIN4 — CID 111294108

IUPAC1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCN1C)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C16H25ClN4.HI/c1-18-16(19-11-15-5-4-10-20(15)2)21(3)12-13-6-8-14(17)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H,18,19);1H
InChIKeyAACNKGCGQINXDL-UHFFFAOYSA-N
MW436.77 g/mol
LogP3.06
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111294108) has the molecular formula C16H26ClIN4 and a molecular weight of 436.77 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
PubChem CID111294108
Molecular FormulaC16H26ClIN4
Molecular Weight436.77 g/mol
Exact Mass436.09
IUPAC Name1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1CCCN1C)N(C)Cc1ccc(Cl)cc1.I
InChIInChI=1S/C16H25ClN4.HI/c1-18-16(19-11-15-5-4-10-20(15)2)21(3)12-13-6-8-14(17)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H,18,19);1H
InChIKeyAACNKGCGQINXDL-UHFFFAOYSA-N
XLogP3.06
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.77
LogP ≤ 53.06
H-Bond Donors ≤ 51
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-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111293709
1-[(4-chlorophenyl)methyl]-3-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1,2-dimethylguanidine
CID 111293891
1-[(4-chlorophenyl)methyl]-3-(2-methoxyethyl)-1,2-dimethylguanidine;hydroiodide
CID 111294068
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294150
1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-pent-4-enylguanidine;hydroiodide
CID 109498685
1-[(4-bromophenyl)methyl]-3-(cyclopropylmethyl)-1,2-dimethylguanidine;hydroiodide
CID 111292858
1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381458
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111305509
3-[(1-ethylpiperidin-3-yl)methyl]-1,2-dimethyl-1-[(4-methylphenyl)methyl]guanidine
CID 111289215
3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282144
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111274930
1-[(4-chlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-1,2-dimethylguanidine
CID 111294289

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide (CID 111294108) is 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCC1CCCN1C)N(C)Cc1ccc(Cl)cc1.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is AACNKGCGQINXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4.HI/c1-18-16(19-11-15-5-4-10-20(15)2)21(3)12-13-6-8-14(17)9-7-13;/h6-9,15H,4-5,10-12H2,1-3H3,(H,18,19);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 436.77 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111294108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).