2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride

C14H23Cl2N3O3 — CID 175674084

IUPAC2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride
SMILESCC[N+]([O-])(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl
InChIInChI=1S/C14H22ClN3O3.ClH/c1-4-18(20,5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)21-3;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H
InChIKeyZESDUVLKRHTCIM-UHFFFAOYSA-N
MW352.26 g/mol
LogP2.44
Rot. Bonds7

About 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride

2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride (PubChem CID 175674084) has the molecular formula C14H23Cl2N3O3 and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride.

Molecular Properties

Compound Name2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride
PubChem CID175674084
Molecular FormulaC14H23Cl2N3O3
Molecular Weight352.26 g/mol
Exact Mass351.11
IUPAC Name2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride
SMILESCC[N+]([O-])(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl
InChIInChI=1S/C14H22ClN3O3.ClH/c1-4-18(20,5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)21-3;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H
InChIKeyZESDUVLKRHTCIM-UHFFFAOYSA-N
XLogP2.44
TPSA87.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-chloro-N-[3-(dimethylamino)-3-ethylpentyl]-2-methoxybenzamide
CID 10617240
4-amino-5-chloro-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 122080226
4-amino-5-chloro-N-[3-(ethylsulfonylamino)propyl]-2-methoxybenzamide;hydrochloride
CID 119763146
4-amino-5-chloro-N-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methoxybenzamide
CID 119901818
4-amino-5-chloro-2-methoxy-N-[2-[3-methoxypropyl(methyl)amino]ethyl]benzamide
CID 119892903
ethyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate;hydrochloride
CID 119789268
methyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2,2-dimethylpropanoate;hydrochloride
CID 119789399
4-amino-5-chloro-2-methoxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide;hydrochloride
CID 119731680
4-amino-5-chloro-2-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 119790756
N-(2-aminoethyl)-4,5-dichloro-2-methoxybenzamide;hydrochloride
CID 119384245
4-amino-5-chloro-2-methoxy-N-[3-(3-methoxyphenoxy)propyl]benzamide;hydrochloride
CID 119797688
methyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2,2-dimethylpropanoate
CID 119789400

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride?
The IUPAC name of 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride (CID 175674084) is 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride.
What is the SMILES notation for 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride?
The canonical SMILES for 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride is CC[N+]([O-])(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC.Cl.
What is the InChIKey of 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride?
The InChIKey is ZESDUVLKRHTCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN3O3.ClH/c1-4-18(20,5-2)7-6-17-14(19)10-8-11(15)12(16)9-13(10)21-3;/h8-9H,4-7,16H2,1-3H3,(H,17,19);1H.
What are the key properties of 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride?
2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride has a molecular weight of 352.26 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride is sourced from PubChem (CID 175674084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).