(E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine

C19H22N4O6 — CID 155183782

IUPAC(E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine
SMILESCOCOCc1cccc([N+](=O)[O-])c1NC/C=C/CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O6/c1-28-14-29-13-15-7-6-10-18(23(26)27)19(15)21-12-5-4-11-20-16-8-2-3-9-17(16)22(24)25/h2-10,20-21H,11-14H2,1H3/b5-4+
InChIKeyQTQUEECPIVHWAZ-SNAWJCMRSA-N
MW402.41 g/mol
LogP3.70
Rot. Bonds12

About (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine

(E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine (PubChem CID 155183782) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine
PubChem CID155183782
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name(E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine
SMILESCOCOCc1cccc([N+](=O)[O-])c1NC/C=C/CNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N4O6/c1-28-14-29-13-15-7-6-10-18(23(26)27)19(15)21-12-5-4-11-20-16-8-2-3-9-17(16)22(24)25/h2-10,20-21H,11-14H2,1H3/b5-4+
InChIKeyQTQUEECPIVHWAZ-SNAWJCMRSA-N
XLogP3.70
TPSA128.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-(2-methoxyethoxymethyl)-6-nitroaniline
CID 107352178
2-(methoxymethyl)-6-nitro-N-propylaniline
CID 107352092
2-(butoxymethyl)-6-nitro-N-propylaniline
CID 107352305
N-ethyl-2-[2-(2-methylpropoxy)ethoxymethyl]-6-nitroaniline
CID 107352511
N-ethyl-2-nitro-6-(2-thiophen-2-ylethoxymethyl)aniline
CID 107352354
N-methyl-2-nitro-6-(2,2,2-trifluoroethoxymethyl)aniline
CID 107352087
2-nitro-N-[2-[2-[2-(2-nitroanilino)ethoxy]ethoxy]ethyl]aniline
CID 19710464
(E)-N'-(5-methoxy-2-nitrophenyl)but-2-ene-1,4-diamine
CID 113414919
N-ethyl-2-[(4-methylcyclohexyl)oxymethyl]-6-nitroaniline
CID 107352216
3-(methoxymethyl)-N-[2-(2-nitroanilino)ethyl]benzamide
CID 9278890
4-[[2-(methoxymethyl)phenyl]methylamino]-3-nitrobenzonitrile
CID 34002817
2-[[2-ethoxyethyl(ethyl)amino]methyl]-N-ethyl-6-nitroaniline
CID 107351326

Frequently Asked Questions

What is the IUPAC name of (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine (CID 155183782) is (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine is COCOCc1cccc([N+](=O)[O-])c1NC/C=C/CNc1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine?
The InChIKey is QTQUEECPIVHWAZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-28-14-29-13-15-7-6-10-18(23(26)27)19(15)21-12-5-4-11-20-16-8-2-3-9-17(16)22(24)25/h2-10,20-21H,11-14H2,1H3/b5-4+.
What are the key properties of (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine?
(E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine has a molecular weight of 402.41 g/mol, XLogP of 3.70, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-[2-(methoxymethoxymethyl)-6-nitrophenyl]-N-(2-nitrophenyl)but-2-ene-1,4-diamine is sourced from PubChem (CID 155183782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).