1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine

C19H23N3O2 — CID 791416

IUPAC1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESCc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C19H23N3O2/c1-15-4-3-5-19(16(15)2)21-12-10-20(11-13-21)14-17-6-8-18(9-7-17)22(23)24/h3-9H,10-14H2,1-2H3
InChIKeyKWAKSLXDMNURNS-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.53
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine

1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine (PubChem CID 791416) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
PubChem CID791416
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
SMILESCc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1C
InChIInChI=1S/C19H23N3O2/c1-15-4-3-5-19(16(15)2)21-12-10-20(11-13-21)14-17-6-8-18(9-7-17)22(23)24/h3-9H,10-14H2,1-2H3
InChIKeyKWAKSLXDMNURNS-UHFFFAOYSA-N
XLogP3.53
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(2-methylphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 787263
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-(2-ethoxyphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791208
N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-N,N-diethylaniline
CID 2845785
1-[(3-methyl-2-pyridinyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 165434165
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-methyl-5-nitrophenyl)acetamide
CID 8582945
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 59047037

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine (CID 791416) is 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine is Cc1cccc(N2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine?
The InChIKey is KWAKSLXDMNURNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-15-4-3-5-19(16(15)2)21-12-10-20(11-13-21)14-17-6-8-18(9-7-17)22(23)24/h3-9H,10-14H2,1-2H3.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine?
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine has a molecular weight of 325.41 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine is sourced from PubChem (CID 791416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).