4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide

C19H20Cl2N4O3 — CID 14998843

IUPAC4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide
SMILESCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20Cl2N4O3/c1-2-23-9-10-24(15-7-8-16(20)17(21)11-15)12-18(23)19(26)22-13-3-5-14(6-4-13)25(27)28/h3-8,11,18H,2,9-10,12H2,1H3,(H,22,26)
InChIKeyKPLFGZRHDRDKSS-UHFFFAOYSA-N
MW423.30 g/mol
LogP4.05
Rot. Bonds5

About 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide

4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide (PubChem CID 14998843) has the molecular formula C19H20Cl2N4O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide
PubChem CID14998843
Molecular FormulaC19H20Cl2N4O3
Molecular Weight423.30 g/mol
Exact Mass422.09
IUPAC Name4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide
SMILESCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H20Cl2N4O3/c1-2-23-9-10-24(15-7-8-16(20)17(21)11-15)12-18(23)19(26)22-13-3-5-14(6-4-13)25(27)28/h3-8,11,18H,2,9-10,12H2,1H3,(H,22,26)
InChIKeyKPLFGZRHDRDKSS-UHFFFAOYSA-N
XLogP4.05
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 54.05
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide?
The IUPAC name of 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide (CID 14998843) is 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide is CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide?
The InChIKey is KPLFGZRHDRDKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3/c1-2-23-9-10-24(15-7-8-16(20)17(21)11-15)12-18(23)19(26)22-13-3-5-14(6-4-13)25(27)28/h3-8,11,18H,2,9-10,12H2,1H3,(H,22,26).
What are the key properties of 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide?
4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide has a molecular weight of 423.30 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-1-ethyl-N-(4-nitrophenyl)piperazine-2-carboxamide is sourced from PubChem (CID 14998843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).