N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

C21H23N3O4S — CID 4723257

IUPACN-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccs1
InChIInChI=1S/C21H23N3O4S/c1-27-21-13-16(4-9-20(21)28-15-19-3-2-12-29-19)14-22-10-11-23-17-5-7-18(8-6-17)24(25)26/h2-9,12-13,22-23H,10-11,14-15H2,1H3
InChIKeyJDXFNJLERNOYQA-UHFFFAOYSA-N
MW413.50 g/mol
LogP4.45
Rot. Bonds11

About N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine

N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 4723257) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
PubChem CID4723257
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
SMILESCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccs1
InChIInChI=1S/C21H23N3O4S/c1-27-21-13-16(4-9-20(21)28-15-19-3-2-12-29-19)14-22-10-11-23-17-5-7-18(8-6-17)24(25)26/h2-9,12-13,22-23H,10-11,14-15H2,1H3
InChIKeyJDXFNJLERNOYQA-UHFFFAOYSA-N
XLogP4.45
TPSA85.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine 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-[(4-ethoxy-3-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4722316
2-(2-fluorophenyl)-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4723262
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 6463534
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 17055851
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
N'-(4-nitrophenyl)-N-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine;hydrochloride
CID 17293422
2-fluoro-N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]aniline;hydrochloride
CID 19644504
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 4717862
N-[[3-ethoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 4723249
2-(3,4-dimethoxyphenyl)-N-[[4-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 4715931
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290330
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291607

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The IUPAC name of N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine (CID 4723257) is N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The canonical SMILES for N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccs1.
What is the InChIKey of N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
The InChIKey is JDXFNJLERNOYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-27-21-13-16(4-9-20(21)28-15-19-3-2-12-29-19)14-22-10-11-23-17-5-7-18(8-6-17)24(25)26/h2-9,12-13,22-23H,10-11,14-15H2,1H3.
What are the key properties of N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine?
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 413.50 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 4723257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).