methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate

C14H21N3O4 — CID 103182610

IUPACmethyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H21N3O4/c1-10-8-15-12(11(2)14(10)17(19)20)9-16(3)7-5-6-13(18)21-4/h8H,5-7,9H2,1-4H3
InChIKeyKTNMTOGFMVKSHA-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.99
Rot. Bonds7

About methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate

methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate (PubChem CID 103182610) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate
PubChem CID103182610
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Namemethyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate
SMILESCOC(=O)CCCN(C)Cc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C14H21N3O4/c1-10-8-15-12(11(2)14(10)17(19)20)9-16(3)7-5-6-13(18)21-4/h8H,5-7,9H2,1-4H3
InChIKeyKTNMTOGFMVKSHA-UHFFFAOYSA-N
XLogP1.99
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.99
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 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate?
The IUPAC name of methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate (CID 103182610) is methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate?
The canonical SMILES for methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate is COC(=O)CCCN(C)Cc1ncc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate?
The InChIKey is KTNMTOGFMVKSHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-10-8-15-12(11(2)14(10)17(19)20)9-16(3)7-5-6-13(18)21-4/h8H,5-7,9H2,1-4H3.
What are the key properties of methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate?
methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate has a molecular weight of 295.34 g/mol, XLogP of 1.99, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate is sourced from PubChem (CID 103182610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).