N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline

C19H22N4O4 — CID 144902442

IUPACN-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
SMILESCN(CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O4/c1-20(16-2-6-18(7-3-16)22(24)25)14-15-10-12-21(13-11-15)17-4-8-19(9-5-17)23(26)27/h2-9,15H,10-14H2,1H3
InChIKeyRQLSWNVGJGJWPL-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.86
Rot. Bonds6

About N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline

N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline (PubChem CID 144902442) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline.

Molecular Properties

Compound NameN-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
PubChem CID144902442
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC NameN-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
SMILESCN(CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H22N4O4/c1-20(16-2-6-18(7-3-16)22(24)25)14-15-10-12-21(13-11-15)17-4-8-19(9-5-17)23(26)27/h2-9,15H,10-14H2,1H3
InChIKeyRQLSWNVGJGJWPL-UHFFFAOYSA-N
XLogP3.86
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
(E)-but-2-enedioic acid;N-methyl-N-[(4-nitrophenyl)methyl]-1-[1-(4-nitrophenyl)piperidin-4-yl]methanamine
CID 19092266
1-(4-nitrophenyl)-4-propylazepane
CID 163444919
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
CID 159183321
N,4-dimethyl-N-[[1-(4-methylphenyl)piperidin-4-yl]methyl]aniline;methanamine;prop-1-ene
CID 145373708
[1-(4-nitrophenyl)pyrrolidin-3-yl]methanol
CID 62370454
ethane;2-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-ol
CID 145201437
tert-butyl-dimethyl-[2-[1-(4-nitrophenyl)piperidin-4-yl]ethoxy]silane
CID 176705511
[2-methyl-1-[1-(4-nitrophenyl)piperidin-4-yl]propan-2-yl]carbamic acid
CID 175034758
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
5-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-2-nitrobenzonitrile
CID 115501202

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline?
The IUPAC name of N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline (CID 144902442) is N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline.
What is the SMILES notation for N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline?
The canonical SMILES for N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline is CN(CC1CCN(c2ccc([N+](=O)[O-])cc2)CC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline?
The InChIKey is RQLSWNVGJGJWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-20(16-2-6-18(7-3-16)22(24)25)14-15-10-12-21(13-11-15)17-4-8-19(9-5-17)23(26)27/h2-9,15H,10-14H2,1H3.
What are the key properties of N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline?
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline has a molecular weight of 370.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline is sourced from PubChem (CID 144902442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).