2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde

C18H22N2O4 — CID 142404742

IUPAC2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde
SMILESC=C/C(=C\C=C(/C)OC)CN(C)Cc1cc([N+](=O)[O-])ccc1C=O
InChIInChI=1S/C18H22N2O4/c1-5-15(7-6-14(2)24-4)11-19(3)12-17-10-18(20(22)23)9-8-16(17)13-21/h5-10,13H,1,11-12H2,2-4H3/b14-6+,15-7+
InChIKeyOJIHWYFKPWVWGT-MKFXEVHTSA-N
MW330.38 g/mol
LogP3.50
Rot. Bonds9

About 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde

2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde (PubChem CID 142404742) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde
PubChem CID142404742
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde
SMILESC=C/C(=C\C=C(/C)OC)CN(C)Cc1cc([N+](=O)[O-])ccc1C=O
InChIInChI=1S/C18H22N2O4/c1-5-15(7-6-14(2)24-4)11-19(3)12-17-10-18(20(22)23)9-8-16(17)13-21/h5-10,13H,1,11-12H2,2-4H3/b14-6+,15-7+
InChIKeyOJIHWYFKPWVWGT-MKFXEVHTSA-N
XLogP3.50
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde 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

ethane;2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-4-nitrobenzaldehyde
CID 170585689
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
N,N-diethyl-2-[(2-methoxy-5-nitrophenyl)methyl-methylamino]acetamide
CID 134044889
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]-5-nitrobenzaldehyde
CID 61426633
methyl 5-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46564097
2-[methyl(propyl)amino]-5-nitrobenzaldehyde
CID 43271406
1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
CID 143415621
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-methoxy-4-nitrobenzaldehyde
CID 2759599

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde?
The IUPAC name of 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde (CID 142404742) is 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde.
What is the SMILES notation for 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde?
The canonical SMILES for 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde is C=C/C(=C\C=C(/C)OC)CN(C)Cc1cc([N+](=O)[O-])ccc1C=O.
What is the InChIKey of 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde?
The InChIKey is OJIHWYFKPWVWGT-MKFXEVHTSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-5-15(7-6-14(2)24-4)11-19(3)12-17-10-18(20(22)23)9-8-16(17)13-21/h5-10,13H,1,11-12H2,2-4H3/b14-6+,15-7+.
What are the key properties of 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde?
2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde has a molecular weight of 330.38 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2E,4E)-2-ethenyl-5-methoxyhexa-2,4-dienyl]-methylamino]methyl]-4-nitrobenzaldehyde is sourced from PubChem (CID 142404742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).