N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide

C21H25N4O4+ — CID 9014897

IUPACN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C[NH+]1CCCC1
InChIInChI=1S/C21H24N4O4/c1-15(22-23-21(26)16-5-8-19(9-6-16)25(27)28)17-7-10-20(29-2)18(13-17)14-24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,26)/p+1/b22-15-
InChIKeyATIRMNGZSSXLDI-JCMHNJIXSA-O
MW397.46 g/mol
LogP1.94
Rot. Bonds7

About N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide

N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide (PubChem CID 9014897) has the molecular formula C21H25N4O4+ and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
PubChem CID9014897
Molecular FormulaC21H25N4O4+
Molecular Weight397.46 g/mol
Exact Mass397.19
IUPAC NameN-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C[NH+]1CCCC1
InChIInChI=1S/C21H24N4O4/c1-15(22-23-21(26)16-5-8-19(9-6-16)25(27)28)17-7-10-20(29-2)18(13-17)14-24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,26)/p+1/b22-15-
InChIKeyATIRMNGZSSXLDI-JCMHNJIXSA-O
XLogP1.94
TPSA98.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3,4-dimethoxy-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]benzamide
CID 9232532
N-[(Z)-1-[3-(diethylaminomethyl)-4-methoxyphenyl]ethylideneamino]-4-nitrobenzamide
CID 9014893
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 5339753
diethyl-[[2-methoxy-5-[(Z)-C-methyl-N-[(4-nitrobenzoyl)amino]carbonimidoyl]phenyl]methyl]azanium
CID 9014892
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-2-methylfuran-3-carboxamide
CID 9359533
N-[(Z)-1-(3-bromo-4-methoxyphenyl)ethylideneamino]-4-nitrobenzamide
CID 9014955
N-[(Z)-1-(6-methoxynaphthalen-2-yl)ethylideneamino]-4-nitrobenzamide
CID 7937122
2-(2-chlorophenoxy)-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]acetamide
CID 9315310
4-fluoro-N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076321
4-fluoro-N-[(Z)-1-[4-methoxy-3-(piperidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]aniline
CID 9076317
[(Z)-1-[4-methoxy-3-(morpholin-4-ium-4-ylmethyl)phenyl]ethylideneamino]urea
CID 9017280
N-[(Z)-1-(2-methoxyphenyl)propan-2-ylideneamino]-4-nitrobenzamide
CID 9015021

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide (CID 9014897) is N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide is COc1ccc(/C(C)=N\NC(=O)c2ccc([N+](=O)[O-])cc2)cc1C[NH+]1CCCC1.
What is the InChIKey of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide?
The InChIKey is ATIRMNGZSSXLDI-JCMHNJIXSA-O. The full InChI is InChI=1S/C21H24N4O4/c1-15(22-23-21(26)16-5-8-19(9-6-16)25(27)28)17-7-10-20(29-2)18(13-17)14-24-11-3-4-12-24/h5-10,13H,3-4,11-12,14H2,1-2H3,(H,23,26)/p+1/b22-15-.
What are the key properties of N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide?
N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide has a molecular weight of 397.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-methoxy-3-(pyrrolidin-1-ium-1-ylmethyl)phenyl]ethylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 9014897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).