N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide

C21H26N2O5 — CID 43033492

IUPACN-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N(Cc2ccccc2)C(C)CC)cc1OC
InChIInChI=1S/C21H26N2O5/c1-5-15(3)22(14-16-10-8-7-9-11-16)21(24)17-12-19(27-4)20(28-6-2)13-18(17)23(25)26/h7-13,15H,5-6,14H2,1-4H3
InChIKeyJRPGWGWSAHMSRQ-UHFFFAOYSA-N
MW386.45 g/mol
LogP4.44
Rot. Bonds9

About N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide

N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide (PubChem CID 43033492) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
PubChem CID43033492
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC NameN-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)N(Cc2ccccc2)C(C)CC)cc1OC
InChIInChI=1S/C21H26N2O5/c1-5-15(3)22(14-16-10-8-7-9-11-16)21(24)17-12-19(27-4)20(28-6-2)13-18(17)23(25)26/h7-13,15H,5-6,14H2,1-4H3
InChIKeyJRPGWGWSAHMSRQ-UHFFFAOYSA-N
XLogP4.44
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.44
H-Bond Donors ≤ 50
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-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124928
2-[(4-ethoxy-5-methoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 119172192
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
N-benzyl-4-ethoxy-3-nitro-N-propan-2-ylbenzamide
CID 30099872
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827
N-(2-amino-2-phenylethyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119527730
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
N-[2-(benzylsulfamoyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55795890
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
5-ethoxy-4-methoxy-N-(4-methyl-1,3-thiazol-2-yl)-2-nitro-N-phenylbenzamide
CID 34053297
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide?
The IUPAC name of N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide (CID 43033492) is N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide?
The canonical SMILES for N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide is CCOc1cc([N+](=O)[O-])c(C(=O)N(Cc2ccccc2)C(C)CC)cc1OC.
What is the InChIKey of N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide?
The InChIKey is JRPGWGWSAHMSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-5-15(3)22(14-16-10-8-7-9-11-16)21(24)17-12-19(27-4)20(28-6-2)13-18(17)23(25)26/h7-13,15H,5-6,14H2,1-4H3.
What are the key properties of N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide?
N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide has a molecular weight of 386.45 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butan-2-yl-4-ethoxy-5-methoxy-2-nitrobenzamide is sourced from PubChem (CID 43033492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).