2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide

C16H24BrClN2O3 — CID 138398931

IUPAC2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide
SMILESBr.CC[N+]1(C)CCCC1CNC(=O)c1cc(Cl)c([O-])cc1OC
InChIInChI=1S/C16H23ClN2O3.BrH/c1-4-19(2)7-5-6-11(19)10-18-16(21)12-8-13(17)14(20)9-15(12)22-3;/h8-9,11H,4-7,10H2,1-3H3,(H-,18,20,21);1H
InChIKeyZSFNTERQOJPYJW-UHFFFAOYSA-N
MW407.74 g/mol
LogP2.36
Rot. Bonds5

About 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide

2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide (PubChem CID 138398931) has the molecular formula C16H24BrClN2O3 and a molecular weight of 407.74 g/mol. Its IUPAC name is 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide.

Molecular Properties

Compound Name2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide
PubChem CID138398931
Molecular FormulaC16H24BrClN2O3
Molecular Weight407.74 g/mol
Exact Mass406.07
IUPAC Name2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide
SMILESBr.CC[N+]1(C)CCCC1CNC(=O)c1cc(Cl)c([O-])cc1OC
InChIInChI=1S/C16H23ClN2O3.BrH/c1-4-19(2)7-5-6-11(19)10-18-16(21)12-8-13(17)14(20)9-15(12)22-3;/h8-9,11H,4-7,10H2,1-3H3,(H-,18,20,21);1H
InChIKeyZSFNTERQOJPYJW-UHFFFAOYSA-N
XLogP2.36
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.74
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Raclopride
CID 3033769
Eticlopride
CID 57267
S-(-)-Eticlopride hydrochloride
CID 11973707
Benzamide, 3,5-dichloro-2,6-dimethoxy-N-(1-ethyl-2-pyrrolidinylmethyl)-
CID 54941
Raclopride C 11
CID 10958914
3,5-Dichloro-N-[[(2S)-1-ethyl-2-pyrrolidinyl]methyl]-2,6-dimethoxybenzamide
CID 10689922
Eticlopride hydrochloride
CID 6917728
Benzamide, 3-bromo-5-chloro-2,6-dimethoxy-N-(1-ethyl-2-pyrrolidinylmethyl)-
CID 54942
5-chloro-3-ethyl-2-hydroxy-6-methoxy-N-[[(2S)-pyrrolidin-2-yl]methyl]benzamide;hydrochloride
CID 164613651
5-chloro-3-ethyl-2-hydroxy-6-methoxy-N-[[(2S)-1-propylpyrrolidin-2-yl]methyl]benzamide
CID 164622709
3-Chloro-N-(1-ethyl-pyrrolidin-2-ylmethyl)-6-hydroxy-2-methoxy-benzamide
CID 13493822
3-chloro-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5,6-trimethoxybenzamide
CID 14668272

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide?
The IUPAC name of 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide (CID 138398931) is 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide.
What is the SMILES notation for 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide?
The canonical SMILES for 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide is Br.CC[N+]1(C)CCCC1CNC(=O)c1cc(Cl)c([O-])cc1OC.
What is the InChIKey of 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide?
The InChIKey is ZSFNTERQOJPYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3.BrH/c1-4-19(2)7-5-6-11(19)10-18-16(21)12-8-13(17)14(20)9-15(12)22-3;/h8-9,11H,4-7,10H2,1-3H3,(H-,18,20,21);1H.
What are the key properties of 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide?
2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide has a molecular weight of 407.74 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1-ethyl-1-methylpyrrolidin-1-ium-2-yl)methylcarbamoyl]-5-methoxyphenolate;hydrobromide is sourced from PubChem (CID 138398931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).