N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride

C18H20ClN5O4 — CID 74257084

IUPACN-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
SMILESCN1CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccccc2)C1.Cl
InChIInChI=1S/C18H19N5O4.ClH/c1-21-10-9-16(15(12-21)13-5-3-2-4-6-13)19-20-17-8-7-14(22(24)25)11-18(17)23(26)27;/h2-8,11,15,20H,9-10,12H2,1H3;1H
InChIKeyGUPDUXROARNKLC-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.81
Rot. Bonds5

About N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride

N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride (PubChem CID 74257084) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride.

Molecular Properties

Compound NameN-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
PubChem CID74257084
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC NameN-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride
SMILESCN1CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccccc2)C1.Cl
InChIInChI=1S/C18H19N5O4.ClH/c1-21-10-9-16(15(12-21)13-5-3-2-4-6-13)19-20-17-8-7-14(22(24)25)11-18(17)23(26)27;/h2-8,11,15,20H,9-10,12H2,1H3;1H
InChIKeyGUPDUXROARNKLC-UHFFFAOYSA-N
XLogP3.81
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,4-dinitro-N-[(Z)-(3-phenylcyclohexylidene)amino]aniline
CID 102504507
N-[2-(4-methyl-2-phenylpiperazin-1-yl)ethyl]-2,4-dinitroaniline
CID 42956517
N-[(E)-[(2S)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513137
N-[(E)-[(2R)-2-ethylcyclohexylidene]amino]-2,4-dinitroaniline
CID 98513136
N-[(Z)-(2-ethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 6508750
trans-(1R,2R)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylic acid
CID 124866719
trans-(1S,2S,3E)-3-[(2,4-dinitrophenyl)hydrazinylidene]-2-methyl-1-phenylcyclopentane-1-carboxylate
CID 7335896
N-[(2,6-dimethylcyclohexylidene)amino]-2,4-dinitroaniline
CID 51056576
(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]cyclohexan-1-ol
CID 6298435
N-[(Z)-3,4-dihydro-2H-naphthalen-1-ylideneamino]-2,4-dinitroaniline
CID 5379027
N-[(E)-[(1S,6R)-2-bicyclo[4.1.0]heptanylidene]amino]-2,4-dinitroaniline
CID 11898626
N-[(6-methoxy-3-phenyl-2,3-dihydrochromen-4-ylidene)amino]-2,4-dinitroaniline
CID 90994136

Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride?
The IUPAC name of N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride (CID 74257084) is N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride.
What is the SMILES notation for N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride?
The canonical SMILES for N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride is CN1CCC(=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(c2ccccc2)C1.Cl.
What is the InChIKey of N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride?
The InChIKey is GUPDUXROARNKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4.ClH/c1-21-10-9-16(15(12-21)13-5-3-2-4-6-13)19-20-17-8-7-14(22(24)25)11-18(17)23(26)27;/h2-8,11,15,20H,9-10,12H2,1H3;1H.
What are the key properties of N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride?
N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride has a molecular weight of 405.84 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-3-phenylpiperidin-4-ylidene)amino]-2,4-dinitroaniline;hydrochloride is sourced from PubChem (CID 74257084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).