N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide

C18H21N3O4 — CID 3078830

IUPACN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide
SMILESCN(C)CCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O4/c1-20(2)10-11-25-17-8-6-14(7-9-17)13-19-18(22)15-4-3-5-16(12-15)21(23)24/h3-9,12H,10-11,13H2,1-2H3,(H,19,22)
InChIKeyGNHJCPGGHGYXHT-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.47
Rot. Bonds8

About N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide

N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide (PubChem CID 3078830) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide
PubChem CID3078830
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC NameN-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide
SMILESCN(C)CCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O4/c1-20(2)10-11-25-17-8-6-14(7-9-17)13-19-18(22)15-4-3-5-16(12-15)21(23)24/h3-9,12H,10-11,13H2,1-2H3,(H,19,22)
InChIKeyGNHJCPGGHGYXHT-UHFFFAOYSA-N
XLogP2.47
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.47
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

4-methoxy-3-nitro-N-phenylbenzamide
CID 7331
4-nitrophenyl N-benzoylglycinate
CID 569973
4-(3-(5-(3-Nitrophenyl)-2-furyl)-2-propenoyl)morpholine
CID 702620
2-nitro-N-(2-phenoxyethyl)benzamide
CID 2253073
N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580264
N-[2-(3-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580265
N-[2-(2-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide
CID 580266
N-[4-(benzyloxy)phenyl]-3-nitro-4-methoxybenzamide
CID 1219371
N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide
CID 726887
4-methoxy-3-nitro-N-phenethylbenzamide
CID 823655
Morpholin-4-yl 2-(4-nitrophenoxy)phenyl ketone
CID 1251851
N-[4-(morpholin-4-ylmethyl)phenyl]-4-propoxybenzamide
CID 1617297

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide?
The IUPAC name of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide (CID 3078830) is N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide.
What is the SMILES notation for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide?
The canonical SMILES for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide is CN(C)CCOc1ccc(CNC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide?
The InChIKey is GNHJCPGGHGYXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-20(2)10-11-25-17-8-6-14(7-9-17)13-19-18(22)15-4-3-5-16(12-15)21(23)24/h3-9,12H,10-11,13H2,1-2H3,(H,19,22).
What are the key properties of N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide?
N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide has a molecular weight of 343.38 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-nitrobenzamide is sourced from PubChem (CID 3078830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).