N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline

C17H19ClN4O2 — CID 2870667

IUPACN-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O2/c18-14-3-1-13(2-4-14)12-20-16-11-15(5-6-17(16)22(23)24)21-9-7-19-8-10-21/h1-6,11,19-20H,7-10,12H2
InChIKeyAARDSTBEQZRSQU-UHFFFAOYSA-N
MW346.82 g/mol
LogP3.27
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline

N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline (PubChem CID 2870667) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
PubChem CID2870667
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline
SMILESO=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClN4O2/c18-14-3-1-13(2-4-14)12-20-16-11-15(5-6-17(16)22(23)24)21-9-7-19-8-10-21/h1-6,11,19-20H,7-10,12H2
InChIKeyAARDSTBEQZRSQU-UHFFFAOYSA-N
XLogP3.27
TPSA70.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline;hydrochloride
CID 67147376
N-[(4-chlorophenyl)methyl]-5-morpholin-4-yl-2-nitroaniline
CID 2870795
(4-chlorophenyl)-[4-[4-nitro-3-[(4-propan-2-ylphenyl)methylamino]phenyl]piperazin-1-yl]methanone
CID 2888487
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 2901331
[4-[3-[(4-chlorophenyl)methylamino]-4-nitrophenyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 2901535
1-(4-chloro-3-nitrophenyl)piperazine
CID 4738747
2-nitro-N-[[(2S)-oxolan-2-yl]methyl]-5-piperazin-1-ylaniline
CID 7111564
N-[2-(1-adamantyl)ethyl]-2-nitro-5-piperazin-1-ylaniline
CID 68758984
4-[(5-chloro-2-nitroanilino)methyl]phenol
CID 43685982
N-[[4-(2-aminoethyl)phenyl]methyl]-5-chloro-2-nitroaniline
CID 115471828
5-[4-(benzenesulfonyl)piperazin-1-yl]-N-benzyl-2-nitroaniline
CID 2904921
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline (CID 2870667) is N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline is O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline?
The InChIKey is AARDSTBEQZRSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-14-3-1-13(2-4-14)12-20-16-11-15(5-6-17(16)22(23)24)21-9-7-19-8-10-21/h1-6,11,19-20H,7-10,12H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline?
N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline has a molecular weight of 346.82 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-nitro-5-piperazin-1-ylaniline is sourced from PubChem (CID 2870667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).