N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide

C18H21N3O5 — CID 119527730

IUPACN-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCC(N)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N3O5/c1-3-26-17-9-13(15(21(23)24)10-16(17)25-2)18(22)20-11-14(19)12-7-5-4-6-8-12/h4-10,14H,3,11,19H2,1-2H3,(H,20,22)
InChIKeySNQDUZBOIDICLK-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.43
Rot. Bonds8

About N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide

N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 119527730) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID119527730
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCOc1cc(C(=O)NCC(N)c2ccccc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C18H21N3O5/c1-3-26-17-9-13(15(21(23)24)10-16(17)25-2)18(22)20-11-14(19)12-7-5-4-6-8-12/h4-10,14H,3,11,19H2,1-2H3,(H,20,22)
InChIKeySNQDUZBOIDICLK-UHFFFAOYSA-N
XLogP2.43
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
4-ethoxy-N-[2-(1H-indol-3-yl)-2-phenylethyl]-5-methoxy-2-nitrobenzamide
CID 46533478
N-(3-amino-2-methylpropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide;hydrochloride
CID 119997363
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-4,5-dimethoxy-2-nitrobenzamide
CID 41453308
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
N-(3-aminobutyl)-4,5-dimethoxy-2-nitrobenzamide
CID 63253631
N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90534423
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
5-ethoxy-4-methoxy-2-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)benzamide
CID 55450611

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 119527730) is N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide is CCOc1cc(C(=O)NCC(N)c2ccccc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is SNQDUZBOIDICLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-26-17-9-13(15(21(23)24)10-16(17)25-2)18(22)20-11-14(19)12-7-5-4-6-8-12/h4-10,14H,3,11,19H2,1-2H3,(H,20,22).
What are the key properties of N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 359.38 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 119527730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).