5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline

C18H21ClN4O2 — CID 57029310

IUPAC5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N2CCN(Cc3ccccc3Cl)CC2)cc1N
InChIInChI=1S/C18H21ClN4O2/c1-13-10-18(23(24)25)17(11-16(13)20)22-8-6-21(7-9-22)12-14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12,20H2,1H3
InChIKeyKJWLFNGJCUWICA-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.46
Rot. Bonds4

About 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline

5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline (PubChem CID 57029310) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound Name5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
PubChem CID57029310
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(N2CCN(Cc3ccccc3Cl)CC2)cc1N
InChIInChI=1S/C18H21ClN4O2/c1-13-10-18(23(24)25)17(11-16(13)20)22-8-6-21(7-9-22)12-14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12,20H2,1H3
InChIKeyKJWLFNGJCUWICA-UHFFFAOYSA-N
XLogP3.46
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline
CID 57087353
5-[4-[(2,6-dichlorophenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 57247974
2-methyl-5-[4-[(4-methylphenyl)methyl]piperazin-1-yl]-4-nitroaniline;hydrochloride
CID 70088079
5-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline;dihydrochloride
CID 70086691
5-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-methyl-4-nitroaniline
CID 56979941
2-methyl-5-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)-4-nitroaniline
CID 2952482
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-methyl-4-nitrobenzamide
CID 17111905
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015
2,4-dinitro-5-piperidin-1-ylaniline
CID 17352651
1-(2-chloro-5-methyl-4-nitrophenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 133330963
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
7-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-nitro-2,1,3-benzoxadiazole
CID 178177928

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline?
The IUPAC name of 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline (CID 57029310) is 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline.
What is the SMILES notation for 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline?
The canonical SMILES for 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(N2CCN(Cc3ccccc3Cl)CC2)cc1N.
What is the InChIKey of 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline?
The InChIKey is KJWLFNGJCUWICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-13-10-18(23(24)25)17(11-16(13)20)22-8-6-21(7-9-22)12-14-4-2-3-5-15(14)19/h2-5,10-11H,6-9,12,20H2,1H3.
What are the key properties of 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline?
5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline has a molecular weight of 360.85 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 57029310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).