[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium

C23H30BrClN3O3+ — CID 135164753

IUPAC[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)Cc1cc(CNCC2CNC2)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C23H29BrClN3O3/c1-28(2,14-23(29)30)13-17-5-16(9-26-10-18-11-27-12-18)6-21(7-17)31-15-19-3-4-20(25)8-22(19)24/h3-8,18,26-27H,9-15H2,1-2H3/p+1
InChIKeyROEIASAWEZTMIG-UHFFFAOYSA-O
MW511.87 g/mol
LogP3.65
Rot. Bonds11

About [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium

[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium (PubChem CID 135164753) has the molecular formula C23H30BrClN3O3+ and a molecular weight of 511.87 g/mol. Its IUPAC name is [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium
PubChem CID135164753
Molecular FormulaC23H30BrClN3O3+
Molecular Weight511.87 g/mol
Exact Mass510.12
IUPAC Name[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CC(=O)O)Cc1cc(CNCC2CNC2)cc(OCc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C23H29BrClN3O3/c1-28(2,14-23(29)30)13-17-5-16(9-26-10-18-11-27-12-18)6-21(7-17)31-15-19-3-4-20(25)8-22(19)24/h3-8,18,26-27H,9-15H2,1-2H3/p+1
InChIKeyROEIASAWEZTMIG-UHFFFAOYSA-O
XLogP3.65
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.87
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(azetidin-3-yl)-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-(trifluoromethyl)phenyl]methyl]methanamine
CID 135164671
1-(azetidin-3-yl)-N-[[3-[(2-bromo-3-pyridinyl)methoxy]phenyl]methyl]methanamine
CID 135164649
N'-[2-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-chlorophenyl]methylamino]ethyl]ethane-1,2-diamine
CID 145271664
4-amino-N-[[3-[(2-bromo-4-chlorophenyl)methoxy]-5-prop-2-enoxyphenyl]methyl]butanamide
CID 145271683
N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl]-1-pyrrolidin-3-ylmethanamine
CID 135164843
1-(azetidin-3-yl)-N-[[3-[(4-tert-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
CID 135164809
1-(azetidin-3-yl)-N-[[3-(4-chlorophenoxy)phenyl]methyl]methanamine
CID 135164635
1-(azetidin-3-yl)-N-[[3-(2-bromo-4-chlorophenyl)phenyl]methyl]methanamine
CID 135174816
N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
CID 135174217
2-(azetidin-3-ylmethylamino)-N-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]acetamide
CID 135174197
3-[2-[(2-bromo-4-chlorophenyl)methoxy]phenyl]-N-(pyrrolidin-3-ylmethyl)propan-1-amine
CID 135174232
1-(azetidin-3-yl)-N-[[3-[(4-butylphenyl)methoxy]-5-phenylmethoxyphenyl]methyl]methanamine
CID 135174192

Frequently Asked Questions

What is the IUPAC name of [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium (CID 135164753) is [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CC(=O)O)Cc1cc(CNCC2CNC2)cc(OCc2ccc(Cl)cc2Br)c1.
What is the InChIKey of [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium?
The InChIKey is ROEIASAWEZTMIG-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29BrClN3O3/c1-28(2,14-23(29)30)13-17-5-16(9-26-10-18-11-27-12-18)6-21(7-17)31-15-19-3-4-20(25)8-22(19)24/h3-8,18,26-27H,9-15H2,1-2H3/p+1.
What are the key properties of [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium?
[3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium has a molecular weight of 511.87 g/mol, XLogP of 3.65, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(azetidin-3-ylmethylamino)methyl]-5-[(2-bromo-4-chlorophenyl)methoxy]phenyl]methyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 135164753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).