ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate

C23H41N3O5 — CID 143645766

IUPACethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate
SMILESCC.CCN(CCNC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)C(C)(C)C.COC=O
InChIInChI=1S/C19H31N3O3.C2H4O2.C2H6/c1-7-21(14-19(5,6)18(2,3)4)13-12-20-17(23)15-8-10-16(11-9-15)22(24)25;1-4-2-3;1-2/h8-11H,7,12-14H2,1-6H3,(H,20,23);2H,1H3;1-2H3
InChIKeyAKXIOWKSPMPRNQ-UHFFFAOYSA-N
MW439.60 g/mol
LogP4.53
Rot. Bonds9

About ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate

ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate (PubChem CID 143645766) has the molecular formula C23H41N3O5 and a molecular weight of 439.60 g/mol. Its IUPAC name is ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate.

Molecular Properties

Compound Nameethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate
PubChem CID143645766
Molecular FormulaC23H41N3O5
Molecular Weight439.60 g/mol
Exact Mass439.30
IUPAC Nameethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate
SMILESCC.CCN(CCNC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)C(C)(C)C.COC=O
InChIInChI=1S/C19H31N3O3.C2H4O2.C2H6/c1-7-21(14-19(5,6)18(2,3)4)13-12-20-17(23)15-8-10-16(11-9-15)22(24)25;1-4-2-3;1-2/h8-11H,7,12-14H2,1-6H3,(H,20,23);2H,1H3;1-2H3
InChIKeyAKXIOWKSPMPRNQ-UHFFFAOYSA-N
XLogP4.53
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[cyanomethyl(ethyl)amino]ethyl]-4-nitrobenzamide
CID 88687711
N-[3-(diethylamino)propyl]-4-nitrobenzamide
CID 3278137
4-tert-butyl-N-[2-(diethylamino)ethyl]benzamide
CID 19165344
N-[5-[benzyl(ethyl)amino]pentyl]-4-nitrobenzamide
CID 15741730
methyl 3-[2-[(4-nitrobenzoyl)amino]ethylamino]propanoate
CID 59803620
4-nitro-N-[2-(propanoylamino)ethyl]benzamide
CID 4153316
tert-butyl N-methyl-N-[3-[(4-nitrobenzoyl)amino]propyl]carbamate
CID 47028678
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
N-(2-ethylsulfonylethyl)-4-nitrobenzamide
CID 51108652
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
N-[2-(diethylamino)ethyl]-4-(dimethylamino)benzamide
CID 47101000
N-ethyl-4-nitro-N-propylbenzamide
CID 91720925

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate?
The IUPAC name of ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate (CID 143645766) is ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate.
What is the SMILES notation for ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate?
The canonical SMILES for ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate is CC.CCN(CCNC(=O)c1ccc([N+](=O)[O-])cc1)CC(C)(C)C(C)(C)C.COC=O.
What is the InChIKey of ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate?
The InChIKey is AKXIOWKSPMPRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3.C2H4O2.C2H6/c1-7-21(14-19(5,6)18(2,3)4)13-12-20-17(23)15-8-10-16(11-9-15)22(24)25;1-4-2-3;1-2/h8-11H,7,12-14H2,1-6H3,(H,20,23);2H,1H3;1-2H3.
What are the key properties of ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate?
ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate has a molecular weight of 439.60 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-[ethyl(2,2,3,3-tetramethylbutyl)amino]ethyl]-4-nitrobenzamide;methyl formate is sourced from PubChem (CID 143645766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).