4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride

C20H28Cl3N3O2 — CID 119847474

IUPAC4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride
SMILESCCN(CC)Cc1cccc(CNC(=O)c2cc(Cl)c(N)cc2OC)c1.Cl.Cl
InChIInChI=1S/C20H26ClN3O2.2ClH/c1-4-24(5-2)13-15-8-6-7-14(9-15)12-23-20(25)16-10-17(21)18(22)11-19(16)26-3;;/h6-11H,4-5,12-13,22H2,1-3H3,(H,23,25);2*1H
InChIKeyBILZIGAGNATHNR-UHFFFAOYSA-N
MW448.82 g/mol
LogP4.55
Rot. Bonds8

About 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride

4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride (PubChem CID 119847474) has the molecular formula C20H28Cl3N3O2 and a molecular weight of 448.82 g/mol. Its IUPAC name is 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride.

Molecular Properties

Compound Name4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride
PubChem CID119847474
Molecular FormulaC20H28Cl3N3O2
Molecular Weight448.82 g/mol
Exact Mass447.12
IUPAC Name4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride
SMILESCCN(CC)Cc1cccc(CNC(=O)c2cc(Cl)c(N)cc2OC)c1.Cl.Cl
InChIInChI=1S/C20H26ClN3O2.2ClH/c1-4-24(5-2)13-15-8-6-7-14(9-15)12-23-20(25)16-10-17(21)18(22)11-19(16)26-3;;/h6-11H,4-5,12-13,22H2,1-3H3,(H,23,25);2*1H
InChIKeyBILZIGAGNATHNR-UHFFFAOYSA-N
XLogP4.55
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.82
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxybenzamide;hydrochloride
CID 119756204
4-amino-5-chloro-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methoxybenzamide
CID 119835495
4-amino-5-chloro-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methoxybenzamide
CID 3078817
4-amino-5-chloro-N-[2-(diethylamino)-2-phenylethyl]-2-methoxybenzamide
CID 119399247
4-amino-5-chloro-2-methoxy-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 119836255
2-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-N,N-diethylethanamine oxide;hydrochloride
CID 175674084
methyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]-3-(3-methylphenyl)propanoate;hydrochloride
CID 119778002
4-amino-5-chloro-2-methoxy-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119730378
N-[(3-aminophenyl)methyl]-4-chloro-2-methoxybenzamide
CID 62500246
4-amino-5-chloro-2-methoxy-N-[3-(3-methoxyphenoxy)propyl]benzamide;hydrochloride
CID 119797688
ethyl 3-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-2-methylpropanoate;hydrochloride
CID 119789268
4-chloro-N-[(3-chlorophenyl)methyl]-2-methoxybenzamide
CID 47449773

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride?
The IUPAC name of 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride (CID 119847474) is 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride.
What is the SMILES notation for 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride?
The canonical SMILES for 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride is CCN(CC)Cc1cccc(CNC(=O)c2cc(Cl)c(N)cc2OC)c1.Cl.Cl.
What is the InChIKey of 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride?
The InChIKey is BILZIGAGNATHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.2ClH/c1-4-24(5-2)13-15-8-6-7-14(9-15)12-23-20(25)16-10-17(21)18(22)11-19(16)26-3;;/h6-11H,4-5,12-13,22H2,1-3H3,(H,23,25);2*1H.
What are the key properties of 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride?
4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride has a molecular weight of 448.82 g/mol, XLogP of 4.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-N-[[3-(diethylaminomethyl)phenyl]methyl]-2-methoxybenzamide;dihydrochloride is sourced from PubChem (CID 119847474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).