N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide

C21H25N3O6 — CID 2930417

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H25N3O6/c1-28-19-6-3-15(13-20(19)29-2)7-8-22-21(25)16-4-5-17(18(14-16)24(26)27)23-9-11-30-12-10-23/h3-6,13-14H,7-12H2,1-2H3,(H,22,25)
InChIKeyZVQPFHFDUZTWCT-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.42
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 2930417) has the molecular formula C21H25N3O6 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID2930417
Molecular FormulaC21H25N3O6
Molecular Weight415.45 g/mol
Exact Mass415.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H25N3O6/c1-28-19-6-3-15(13-20(19)29-2)7-8-22-21(25)16-4-5-17(18(14-16)24(26)27)23-9-11-30-12-10-23/h3-6,13-14H,7-12H2,1-2H3,(H,22,25)
InChIKeyZVQPFHFDUZTWCT-UHFFFAOYSA-N
XLogP2.42
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide 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-acetamidoethyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 30596526
3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 110839566
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-ethoxy-3-nitrobenzamide
CID 9392573
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(methylamino)-3-nitrobenzamide
CID 9151136
N-[(6-methoxynaphthalen-2-yl)methyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 16962073
N-[2-(2-fluorophenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 39709211
4,5-dimethoxy-N-[2-(4-morpholin-4-ylphenyl)ethyl]-2-nitrobenzamide
CID 16889592
N-[3-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 48586348
N-[3-(diethylamino)propyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 110839509
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 2930417) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide is COc1ccc(CCNC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is ZVQPFHFDUZTWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6/c1-28-19-6-3-15(13-20(19)29-2)7-8-22-21(25)16-4-5-17(18(14-16)24(26)27)23-9-11-30-12-10-23/h3-6,13-14H,7-12H2,1-2H3,(H,22,25).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 415.45 g/mol, XLogP of 2.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 2930417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).