5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride

C15H23BrClN3O5 — CID 88514289

IUPAC5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride
SMILESCCN(CC)C(C)NC(=O)c1c(OC)c(OC)cc(Br)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H22BrN3O5.ClH/c1-6-18(7-2)9(3)17-15(20)12-13(19(21)22)10(16)8-11(23-4)14(12)24-5;/h8-9H,6-7H2,1-5H3,(H,17,20);1H
InChIKeyRNHNCHHKIVAGRW-UHFFFAOYSA-N
MW440.72 g/mol
LogP3.21
Rot. Bonds8

About 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride

5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride (PubChem CID 88514289) has the molecular formula C15H23BrClN3O5 and a molecular weight of 440.72 g/mol. Its IUPAC name is 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride
PubChem CID88514289
Molecular FormulaC15H23BrClN3O5
Molecular Weight440.72 g/mol
Exact Mass439.05
IUPAC Name5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride
SMILESCCN(CC)C(C)NC(=O)c1c(OC)c(OC)cc(Br)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H22BrN3O5.ClH/c1-6-18(7-2)9(3)17-15(20)12-13(19(21)22)10(16)8-11(23-4)14(12)24-5;/h8-9H,6-7H2,1-5H3,(H,17,20);1H
InChIKeyRNHNCHHKIVAGRW-UHFFFAOYSA-N
XLogP3.21
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.72
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-4-bromo-6-methoxy-3-nitrobenzoate
CID 86648221
1-N',1-N'-diethyl-1-N-(2-methoxy-4-nitrophenyl)ethane-1,1-diamine;hydrochloride
CID 67922786
(1S)-1-(6-bromo-3,4-dimethoxy-2-nitrophenyl)ethane-1,2-diamine
CID 165352097
N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 37346399
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
N-[1-(diethylamino)ethyl]-5-(ethylsulfonylamino)-2-methoxy-3-methylbenzamide
CID 20561651
1-(3-bromo-2,5,6-trimethoxyphenyl)ethanone
CID 117466723
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
methyl 5-bromo-3-methoxy-2-nitrobenzoate
CID 3527523
(2R)-2-amino-2-(3-bromo-4,5-dimethoxy-2-nitrophenyl)ethanol
CID 66516371
1-bromo-3,4-dimethoxy-2-nitrobenzene
CID 66522885

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride?
The IUPAC name of 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride (CID 88514289) is 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride.
What is the SMILES notation for 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride?
The canonical SMILES for 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride is CCN(CC)C(C)NC(=O)c1c(OC)c(OC)cc(Br)c1[N+](=O)[O-].Cl.
What is the InChIKey of 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride?
The InChIKey is RNHNCHHKIVAGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O5.ClH/c1-6-18(7-2)9(3)17-15(20)12-13(19(21)22)10(16)8-11(23-4)14(12)24-5;/h8-9H,6-7H2,1-5H3,(H,17,20);1H.
What are the key properties of 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride?
5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride has a molecular weight of 440.72 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[1-(diethylamino)ethyl]-2,3-dimethoxy-6-nitrobenzamide;hydrochloride is sourced from PubChem (CID 88514289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).