4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide

C18H21N3O4 — CID 42957847

IUPAC4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide
SMILESCOc1ccccc1C(C)N(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-12(15-6-4-5-7-17(15)25-3)20(2)11-14-9-8-13(18(19)22)10-16(14)21(23)24/h4-10,12H,11H2,1-3H3,(H2,19,22)
InChIKeyAHBHMIBXDYWEEA-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.90
Rot. Bonds7

About 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide

4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide (PubChem CID 42957847) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide
PubChem CID42957847
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide
SMILESCOc1ccccc1C(C)N(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-12(15-6-4-5-7-17(15)25-3)20(2)11-14-9-8-13(18(19)22)10-16(14)21(23)24/h4-10,12H,11H2,1-3H3,(H2,19,22)
InChIKeyAHBHMIBXDYWEEA-UHFFFAOYSA-N
XLogP2.90
TPSA98.70 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 ≤ 52.90
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-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
CID 116653007
3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986908
1-(2-methoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 42957833
4-ethyl-3-nitrobenzamide
CID 57169483
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
4-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-nitrobenzamide
CID 27346965
4-[[methyl-[(2-methylfuran-3-yl)methyl]amino]methyl]-3-nitrobenzamide
CID 122157909
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
(4-carbamoyl-2-nitrophenyl)methyl 3-methyl-2-phenylpentanoate
CID 42922242
4-[(2-fluoro-4,5-dimethoxyanilino)methyl]-3-nitrobenzamide
CID 56803428
4-bromo-N-[1-(2-methoxyphenyl)ethyl]-3-nitrobenzamide
CID 51144585

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide (CID 42957847) is 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide is COc1ccccc1C(C)N(C)Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide?
The InChIKey is AHBHMIBXDYWEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12(15-6-4-5-7-17(15)25-3)20(2)11-14-9-8-13(18(19)22)10-16(14)21(23)24/h4-10,12H,11H2,1-3H3,(H2,19,22).
What are the key properties of 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide?
4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide has a molecular weight of 343.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 42957847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).