2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride

C16H16ClN2O4- — CID 21236630

IUPAC2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride
SMILESCOc1cccc(C(=O)OCCNC(=O)c2cccnc2)c1.[Cl-]
InChIInChI=1S/C16H16N2O4.ClH/c1-21-14-6-2-4-12(10-14)16(20)22-9-8-18-15(19)13-5-3-7-17-11-13;/h2-7,10-11H,8-9H2,1H3,(H,18,19);1H/p-1
InChIKeyIRCBDSUHUMKZRO-UHFFFAOYSA-M
MW335.77 g/mol
LogP-1.32
Rot. Bonds6

About 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride

2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride (PubChem CID 21236630) has the molecular formula C16H16ClN2O4- and a molecular weight of 335.77 g/mol. Its IUPAC name is 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride.

Molecular Properties

Compound Name2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride
PubChem CID21236630
Molecular FormulaC16H16ClN2O4-
Molecular Weight335.77 g/mol
Exact Mass335.08
IUPAC Name2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride
SMILESCOc1cccc(C(=O)OCCNC(=O)c2cccnc2)c1.[Cl-]
InChIInChI=1S/C16H16N2O4.ClH/c1-21-14-6-2-4-12(10-14)16(20)22-9-8-18-15(19)13-5-3-7-17-11-13;/h2-7,10-11H,8-9H2,1H3,(H,18,19);1H/p-1
InChIKeyIRCBDSUHUMKZRO-UHFFFAOYSA-M
XLogP-1.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.77
LogP ≤ 5-1.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride?
The IUPAC name of 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride (CID 21236630) is 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride.
What is the SMILES notation for 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride?
The canonical SMILES for 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride is COc1cccc(C(=O)OCCNC(=O)c2cccnc2)c1.[Cl-].
What is the InChIKey of 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride?
The InChIKey is IRCBDSUHUMKZRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H16N2O4.ClH/c1-21-14-6-2-4-12(10-14)16(20)22-9-8-18-15(19)13-5-3-7-17-11-13;/h2-7,10-11H,8-9H2,1H3,(H,18,19);1H/p-1.
What are the key properties of 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride?
2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride has a molecular weight of 335.77 g/mol, XLogP of -1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridine-3-carbonylamino)ethyl 3-methoxybenzoate chloride is sourced from PubChem (CID 21236630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).