N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline

C19H22Cl2N4O2 — CID 22458199

IUPACN-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCN1CCN(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H22Cl2N4O2/c20-16-5-6-17(21)15(13-16)14-24-11-9-23(10-12-24)8-7-22-18-3-1-2-4-19(18)25(26)27/h1-6,13,22H,7-12,14H2
InChIKeyMQQPNOORGCOSDZ-UHFFFAOYSA-N
MW409.32 g/mol
LogP4.13
Rot. Bonds7

About N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline

N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline (PubChem CID 22458199) has the molecular formula C19H22Cl2N4O2 and a molecular weight of 409.32 g/mol. Its IUPAC name is N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline
PubChem CID22458199
Molecular FormulaC19H22Cl2N4O2
Molecular Weight409.32 g/mol
Exact Mass408.11
IUPAC NameN-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1NCCN1CCN(Cc2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H22Cl2N4O2/c20-16-5-6-17(21)15(13-16)14-24-11-9-23(10-12-24)8-7-22-18-3-1-2-4-19(18)25(26)27/h1-6,13,22H,7-12,14H2
InChIKeyMQQPNOORGCOSDZ-UHFFFAOYSA-N
XLogP4.13
TPSA61.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
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

2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
4-chloro-2-[(2-nitroanilino)methyl]phenol
CID 43718212
2,5-dichloro-N-[2-(2-nitroanilino)ethyl]benzenesulfonamide
CID 9031200
7-chloro-N-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52949780
3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 46518147
7-chloro-N-[2-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethyl]quinolin-4-amine
CID 52942606
5-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 115471810
1-(4-chlorophenyl)-4-[(2-nitrophenyl)methyl]piperazine
CID 785844
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
4-benzyl-1-[(5-chloro-2-nitrophenyl)methyl]piperidine
CID 753940
2,4-dinitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline
CID 38794679
2-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]aniline
CID 134003510

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline?
The IUPAC name of N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline (CID 22458199) is N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline.
What is the SMILES notation for N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline?
The canonical SMILES for N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline is O=[N+]([O-])c1ccccc1NCCN1CCN(Cc2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline?
The InChIKey is MQQPNOORGCOSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N4O2/c20-16-5-6-17(21)15(13-16)14-24-11-9-23(10-12-24)8-7-22-18-3-1-2-4-19(18)25(26)27/h1-6,13,22H,7-12,14H2.
What are the key properties of N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline?
N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline has a molecular weight of 409.32 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2,5-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-nitroaniline is sourced from PubChem (CID 22458199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).