N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide

C18H27BrN4O — CID 111978498

IUPACN-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Br)cc1)N1CCC(CN2CCOCC2)C1
InChIInChI=1S/C18H27BrN4O/c1-20-18(21-12-15-2-4-17(19)5-3-15)23-7-6-16(14-23)13-22-8-10-24-11-9-22/h2-5,16H,6-14H2,1H3,(H,20,21)
InChIKeyPWYJPLFRKBCGSH-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.18
Rot. Bonds4

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

N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide (PubChem CID 111978498) has the molecular formula C18H27BrN4O and a molecular weight of 395.35 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
PubChem CID111978498
Molecular FormulaC18H27BrN4O
Molecular Weight395.35 g/mol
Exact Mass394.14
IUPAC NameN-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1ccc(Br)cc1)N1CCC(CN2CCOCC2)C1
InChIInChI=1S/C18H27BrN4O/c1-20-18(21-12-15-2-4-17(19)5-3-15)23-7-6-16(14-23)13-22-8-10-24-11-9-22/h2-5,16H,6-14H2,1H3,(H,20,21)
InChIKeyPWYJPLFRKBCGSH-UHFFFAOYSA-N
XLogP2.18
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromophenyl)methyl]-N'-methyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978469
N-[(4-tert-butylphenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111978503
N-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997396
N'-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749248
N-(2,2-dicyclopropylethyl)-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 75425469
3-benzyl-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725060
N-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 109395655
N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749151
N-[(4-methylphenyl)methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 20907522
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746933
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide (CID 111978498) is N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide is C/N=C(\NCc1ccc(Br)cc1)N1CCC(CN2CCOCC2)C1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
The InChIKey is PWYJPLFRKBCGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O/c1-20-18(21-12-15-2-4-17(19)5-3-15)23-7-6-16(14-23)13-22-8-10-24-11-9-22/h2-5,16H,6-14H2,1H3,(H,20,21).
What are the key properties of N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide?
N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide has a molecular weight of 395.35 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N'-methyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111978498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).