N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide

C21H26N4O4 — CID 9014893

IUPACN-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
SMILESCCN(CC)Cc1cc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C21H26N4O4/c1-5-24(6-2)14-18-13-17(9-12-20(18)29-4)15(3)22-23-21(26)16-7-10-19(11-8-16)25(27)28/h7-13H,5-6,14H2,1-4H3,(H,23,26)/b22-15-
InChIKeyUJOWCALRGNKGKG-JCMHNJIXSA-N
MW398.46 g/mol
LogP3.60
Rot. Bonds9

About N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide

N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide (PubChem CID 9014893) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
PubChem CID9014893
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
SMILESCCN(CC)Cc1cc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC
InChIInChI=1S/C21H26N4O4/c1-5-24(6-2)14-18-13-17(9-12-20(18)29-4)15(3)22-23-21(26)16-7-10-19(11-8-16)25(27)28/h7-13H,5-6,14H2,1-4H3,(H,23,26)/b22-15-
InChIKeyUJOWCALRGNKGKG-JCMHNJIXSA-N
XLogP3.60
TPSA97.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-fluorobenzamide
CID 9016645
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
CID 9014897
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-2-fluorobenzamide
CID 9235818
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
CID 9015021
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
N-[1-(3-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 4185393
4-ethoxy-N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 3516509
N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-4-nitrobenzamide
CID 5438350
N-[1-(4-nitrophenyl)ethylideneamino]benzamide
CID 715758

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide (CID 9014893) is N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide is CCN(CC)Cc1cc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC.
What is the InChIKey of N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide?
The InChIKey is UJOWCALRGNKGKG-JCMHNJIXSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-5-24(6-2)14-18-13-17(9-12-20(18)29-4)15(3)22-23-21(26)16-7-10-19(11-8-16)25(27)28/h7-13H,5-6,14H2,1-4H3,(H,23,26)/b22-15-.
What are the key properties of N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide?
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide has a molecular weight of 398.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9014893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).