N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline

C19H22N4O2 — CID 110842335

IUPACN-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline
SMILESCC1CCN(c2ccc(C=NNc3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C19H22N4O2/c1-15-9-11-22(12-10-15)18-7-5-16(6-8-18)14-20-21-17-3-2-4-19(13-17)23(24)25/h2-8,13-15,21H,9-12H2,1H3
InChIKeyDBSWNLKLPJZTKI-UHFFFAOYSA-N
MW338.41 g/mol
LogP4.28
Rot. Bonds5

About N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline

N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline (PubChem CID 110842335) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline
PubChem CID110842335
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC NameN-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline
SMILESCC1CCN(c2ccc(C=NNc3cccc([N+](=O)[O-])c3)cc2)CC1
InChIInChI=1S/C19H22N4O2/c1-15-9-11-22(12-10-15)18-7-5-16(6-8-18)14-20-21-17-3-2-4-19(13-17)23(24)25/h2-8,13-15,21H,9-12H2,1H3
InChIKeyDBSWNLKLPJZTKI-UHFFFAOYSA-N
XLogP4.28
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 54.28
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

N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[(4-morpholin-4-ylphenyl)methylideneamino]-4-nitroaniline
CID 4061939
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
CID 110842350
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
1-[4-[(phenylhydrazinylidene)methyl]phenyl]piperidine-4-carboxylic acid
CID 169383937
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline
CID 5213001
N-[(Z)-(5-morpholin-4-ylthiophen-2-yl)methylideneamino]-3-nitroaniline
CID 6282814

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline?
The IUPAC name of N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline (CID 110842335) is N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline is CC1CCN(c2ccc(C=NNc3cccc([N+](=O)[O-])c3)cc2)CC1.
What is the InChIKey of N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline?
The InChIKey is DBSWNLKLPJZTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-15-9-11-22(12-10-15)18-7-5-16(6-8-18)14-20-21-17-3-2-4-19(13-17)23(24)25/h2-8,13-15,21H,9-12H2,1H3.
What are the key properties of N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline?
N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline has a molecular weight of 338.41 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-methylpiperidin-1-yl)phenyl]methylideneamino]-3-nitroaniline is sourced from PubChem (CID 110842335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).