methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate

C21H23N3O5 — CID 1344657

IUPACmethyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-14-5-4-6-19(15(14)2)22-7-9-23(10-8-22)20(25)16-11-17(21(26)29-3)13-18(12-16)24(27)28/h4-6,11-13H,7-10H2,1-3H3
InChIKeyXDUJOGYGXAOYKO-UHFFFAOYSA-N
MW397.43 g/mol
LogP2.96
Rot. Bonds4

About methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate

methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate (PubChem CID 1344657) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate
PubChem CID1344657
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Namemethyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate
SMILESCOC(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O5/c1-14-5-4-6-19(15(14)2)22-7-9-23(10-8-22)20(25)16-11-17(21(26)29-3)13-18(12-16)24(27)28/h4-6,11-13H,7-10H2,1-3H3
InChIKeyXDUJOGYGXAOYKO-UHFFFAOYSA-N
XLogP2.96
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate (CID 1344657) is methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate is COC(=O)c1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate?
The InChIKey is XDUJOGYGXAOYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-14-5-4-6-19(15(14)2)22-7-9-23(10-8-22)20(25)16-11-17(21(26)29-3)13-18(12-16)24(27)28/h4-6,11-13H,7-10H2,1-3H3.
What are the key properties of methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate?
methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate has a molecular weight of 397.43 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-5-nitrobenzoate is sourced from PubChem (CID 1344657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).