N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline

C18H20N4O2 — CID 43834592

IUPACN-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline
SMILESCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCCC1
InChIInChI=1S/C18H20N4O2/c1-14-12-15(4-9-18(14)21-10-2-3-11-21)13-19-20-16-5-7-17(8-6-16)22(23)24/h4-9,12-13,20H,2-3,10-11H2,1H3/b19-13-
InChIKeyCECGCGKFMSEYMG-UYRXBGFRSA-N
MW324.38 g/mol
LogP3.95
Rot. Bonds5

About N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline

N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline (PubChem CID 43834592) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline
PubChem CID43834592
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC NameN-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline
SMILESCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCCC1
InChIInChI=1S/C18H20N4O2/c1-14-12-15(4-9-18(14)21-10-2-3-11-21)13-19-20-16-5-7-17(8-6-16)22(23)24/h4-9,12-13,20H,2-3,10-11H2,1H3/b19-13-
InChIKeyCECGCGKFMSEYMG-UYRXBGFRSA-N
XLogP3.95
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
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

4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(Z)-(3-fluoro-4-pyrrolidin-1-ylphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 126074663
2-N-[(E)-(4-methylphenyl)methylideneamino]-4-N-(4-nitrophenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 92864195
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
4-N-(4-nitrophenyl)-2-N-[(E)-(4-nitrophenyl)methylideneamino]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 6321666
4-nitro-N-[(E)-(2,2,4-trimethyl-1-propan-2-ylquinolin-6-yl)methylideneamino]aniline
CID 133170881
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-4-nitroaniline
CID 6131990
4-(4-methylphenyl)sulfonyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 9461260
N-(naphthalen-2-ylmethylideneamino)-4-nitroaniline
CID 4505951
[(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]thiourea
CID 3375039
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-4-nitroaniline
CID 110842153
N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-4-nitroaniline
CID 133170348

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline (CID 43834592) is N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline is Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1N1CCCC1.
What is the InChIKey of N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline?
The InChIKey is CECGCGKFMSEYMG-UYRXBGFRSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-14-12-15(4-9-18(14)21-10-2-3-11-21)13-19-20-16-5-7-17(8-6-16)22(23)24/h4-9,12-13,20H,2-3,10-11H2,1H3/b19-13-.
What are the key properties of N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline?
N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline has a molecular weight of 324.38 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-4-nitroaniline is sourced from PubChem (CID 43834592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).