2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate

C17H24ClN3O4 — CID 69128152

IUPAC2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])c(NC2CCN(C(=O)OCC(C)C)CC2)cc1Cl
InChIInChI=1S/C17H24ClN3O4/c1-11(2)10-25-17(22)20-6-4-13(5-7-20)19-15-9-14(18)12(3)8-16(15)21(23)24/h8-9,11,13,19H,4-7,10H2,1-3H3
InChIKeyUMDRRPAGZRWFNZ-UHFFFAOYSA-N
MW369.85 g/mol
LogP4.23
Rot. Bonds5

About 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate

2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 69128152) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
PubChem CID69128152
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
SMILESCc1cc([N+](=O)[O-])c(NC2CCN(C(=O)OCC(C)C)CC2)cc1Cl
InChIInChI=1S/C17H24ClN3O4/c1-11(2)10-25-17(22)20-6-4-13(5-7-20)19-15-9-14(18)12(3)8-16(15)21(23)24/h8-9,11,13,19H,4-7,10H2,1-3H3
InChIKeyUMDRRPAGZRWFNZ-UHFFFAOYSA-N
XLogP4.23
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 54.23
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 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate (CID 69128152) is 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate is Cc1cc([N+](=O)[O-])c(NC2CCN(C(=O)OCC(C)C)CC2)cc1Cl.
What is the InChIKey of 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is UMDRRPAGZRWFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-11(2)10-25-17(22)20-6-4-13(5-7-20)19-15-9-14(18)12(3)8-16(15)21(23)24/h8-9,11,13,19H,4-7,10H2,1-3H3.
What are the key properties of 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate?
2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 369.85 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 69128152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).