N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H28BrIN4 — CID 111978469

IUPACN-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)N1CCC(CN2CCCC2)C1.I
InChIInChI=1S/C18H27BrN4.HI/c1-20-18(21-12-15-4-6-17(19)7-5-15)23-11-8-16(14-23)13-22-9-2-3-10-22;/h4-7,16H,2-3,8-14H2,1H3,(H,20,21);1H
InChIKeyIHCICNDSRZQSBY-UHFFFAOYSA-N
MW507.26 g/mol
LogP3.56
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111978469) has the molecular formula C18H28BrIN4 and a molecular weight of 507.26 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111978469
Molecular FormulaC18H28BrIN4
Molecular Weight507.26 g/mol
Exact Mass506.05
IUPAC NameN-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(Br)cc1)N1CCC(CN2CCCC2)C1.I
InChIInChI=1S/C18H27BrN4.HI/c1-20-18(21-12-15-4-6-17(19)7-5-15)23-11-8-16(14-23)13-22-9-2-3-10-22;/h4-7,16H,2-3,8-14H2,1H3,(H,20,21);1H
InChIKeyIHCICNDSRZQSBY-UHFFFAOYSA-N
XLogP3.56
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.26
LogP ≤ 53.56
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

N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
CID 111978498
3-(methoxymethyl)-N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736664
N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978503
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
ethyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111977312
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997396
N-[(1-hydroxycyclobutyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119156330
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742
N-(2-benzylcyclopropyl)-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119162459
N-(2-cyclohexyl-2-hydroxyethyl)-N'-methyl-3-(piperidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119155306

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111978469) is N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(Br)cc1)N1CCC(CN2CCCC2)C1.I.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IHCICNDSRZQSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4.HI/c1-20-18(21-12-15-4-6-17(19)7-5-15)23-11-8-16(14-23)13-22-9-2-3-10-22;/h4-7,16H,2-3,8-14H2,1H3,(H,20,21);1H.
What are the key properties of N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 507.26 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111978469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).