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

C19H29BrN4 — CID 111738660

IUPACN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)N1CCC(C)(C)C1
InChIInChI=1S/C19H29BrN4/c1-19(2)9-11-24(14-19)18(21-3)22-12-15-8-10-23(13-15)17-6-4-16(20)5-7-17/h4-7,15H,8-14H2,1-3H3,(H,21,22)
InChIKeyJATUHTKXABNXAN-UHFFFAOYSA-N
MW393.37 g/mol
LogP3.58
Rot. Bonds3

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

N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide (PubChem CID 111738660) has the molecular formula C19H29BrN4 and a molecular weight of 393.37 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
PubChem CID111738660
Molecular FormulaC19H29BrN4
Molecular Weight393.37 g/mol
Exact Mass392.16
IUPAC NameN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)N1CCC(C)(C)C1
InChIInChI=1S/C19H29BrN4/c1-19(2)9-11-24(14-19)18(21-3)22-12-15-8-10-23(13-15)17-6-4-16(20)5-7-17/h4-7,15H,8-14H2,1-3H3,(H,21,22)
InChIKeyJATUHTKXABNXAN-UHFFFAOYSA-N
XLogP3.58
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 53.58
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'}

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Related Compounds

N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735826
N-[[1-(4-chlorophenyl)pyrrolidin-3-yl]methyl]-4,4-dimethylpiperidine-1-carboxamide
CID 166184698
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine
CID 110992841
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110992840
1-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119860624
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111605817
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 119150958
N-[[1-(3-bromophenyl)pyrrolidin-3-yl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210568
1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3-(furan-3-ylmethyl)-2-methylguanidine
CID 119151151
N',3,3-trimethyl-N-[(4-morpholin-4-ylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739118
4-(4-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrrolidin-3-yl)methyl]piperazine-1-carboximidamide
CID 111242727

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide (CID 111738660) is N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide is C/N=C(\NCC1CCN(c2ccc(Br)cc2)C1)N1CCC(C)(C)C1.
What is the InChIKey of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
The InChIKey is JATUHTKXABNXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BrN4/c1-19(2)9-11-24(14-19)18(21-3)22-12-15-8-10-23(13-15)17-6-4-16(20)5-7-17/h4-7,15H,8-14H2,1-3H3,(H,21,22).
What are the key properties of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide?
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide has a molecular weight of 393.37 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111738660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).