N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide

C18H21N3O4 — CID 45001537

IUPACN-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1cccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2)N(C)C)c1
InChIInChI=1S/C18H21N3O4/c1-20(2)17(13-6-5-9-16(11-13)25-3)12-19-18(22)14-7-4-8-15(10-14)21(23)24/h4-11,17H,12H2,1-3H3,(H,19,22)
InChIKeyMTBJLADUAPCGKR-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.64
Rot. Bonds7

About N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide

N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 45001537) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
PubChem CID45001537
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1cccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2)N(C)C)c1
InChIInChI=1S/C18H21N3O4/c1-20(2)17(13-6-5-9-16(11-13)25-3)12-19-18(22)14-7-4-8-15(10-14)21(23)24/h4-11,17H,12H2,1-3H3,(H,19,22)
InChIKeyMTBJLADUAPCGKR-UHFFFAOYSA-N
XLogP2.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 8796067
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 45001589
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 55337196
5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 112764505
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55457788
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-3-methoxybenzamide
CID 112506532
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 46540939
1-(3-methoxyphenyl)-N,N-dimethyl-N'-(2-methyl-4-nitrophenyl)ethane-1,2-diamine
CID 78868561
(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51931070
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-2-methylpropanamide
CID 51186668
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
3-amino-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 119837714

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide (CID 45001537) is N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide is COc1cccc(C(CNC(=O)c2cccc([N+](=O)[O-])c2)N(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is MTBJLADUAPCGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20(2)17(13-6-5-9-16(11-13)25-3)12-19-18(22)14-7-4-8-15(10-14)21(23)24/h4-11,17H,12H2,1-3H3,(H,19,22).
What are the key properties of N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide?
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 343.38 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 45001537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).