N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide

C19H30BrIN4 — CID 111210568

IUPACN-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(c2cccc(Br)c2)C1)N1CCC(C)CC1.I
InChIInChI=1S/C19H29BrN4.HI/c1-15-6-9-23(10-7-15)19(21-2)22-13-16-8-11-24(14-16)18-5-3-4-17(20)12-18;/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,21,22);1H
InChIKeyPNTUVHDYPNEBFM-UHFFFAOYSA-N
MW521.29 g/mol
LogP4.20
Rot. Bonds3

About N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide

N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (PubChem CID 111210568) has the molecular formula C19H30BrIN4 and a molecular weight of 521.29 g/mol. Its IUPAC name is N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
PubChem CID111210568
Molecular FormulaC19H30BrIN4
Molecular Weight521.29 g/mol
Exact Mass520.07
IUPAC NameN-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCC1CCN(c2cccc(Br)c2)C1)N1CCC(C)CC1.I
InChIInChI=1S/C19H29BrN4.HI/c1-15-6-9-23(10-7-15)19(21-2)22-13-16-8-11-24(14-16)18-5-3-4-17(20)12-18;/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,21,22);1H
InChIKeyPNTUVHDYPNEBFM-UHFFFAOYSA-N
XLogP4.20
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.29
LogP ≤ 54.20
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-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962038
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-propylguanidine
CID 111226302
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 110977293
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150991
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968023
N'-methyl-4-phenoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 109426757
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735826
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111265243
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111181128
(3R)-N'-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide
CID 111550132
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N',3-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111143981
1-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-hydroxyethyl)urea
CID 110904622

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide (CID 111210568) is N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is C/N=C(\NCC1CCN(c2cccc(Br)c2)C1)N1CCC(C)CC1.I.
What is the InChIKey of N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
The InChIKey is PNTUVHDYPNEBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4.HI/c1-15-6-9-23(10-7-15)19(21-2)22-13-16-8-11-24(14-16)18-5-3-4-17(20)12-18;/h3-5,12,15-16H,6-11,13-14H2,1-2H3,(H,21,22);1H.
What are the key properties of N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide?
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide has a molecular weight of 521.29 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111210568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).