N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide

C13H19Cl2N3O3 — CID 87473954

IUPACN-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide
SMILESCC(C)(C)NCC(O)CON(Cl)C(=O)c1cccnc1Cl
InChIInChI=1S/C13H19Cl2N3O3/c1-13(2,3)17-7-9(19)8-21-18(15)12(20)10-5-4-6-16-11(10)14/h4-6,9,17,19H,7-8H2,1-3H3
InChIKeyGNMWKKREEQCQFD-UHFFFAOYSA-N
MW336.22 g/mol
LogP2.01
Rot. Bonds6

About N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide

N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide (PubChem CID 87473954) has the molecular formula C13H19Cl2N3O3 and a molecular weight of 336.22 g/mol. Its IUPAC name is N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide
PubChem CID87473954
Molecular FormulaC13H19Cl2N3O3
Molecular Weight336.22 g/mol
Exact Mass335.08
IUPAC NameN-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide
SMILESCC(C)(C)NCC(O)CON(Cl)C(=O)c1cccnc1Cl
InChIInChI=1S/C13H19Cl2N3O3/c1-13(2,3)17-7-9(19)8-21-18(15)12(20)10-5-4-6-16-11(10)14/h4-6,9,17,19H,7-8H2,1-3H3
InChIKeyGNMWKKREEQCQFD-UHFFFAOYSA-N
XLogP2.01
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', '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 N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide?
The IUPAC name of N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide (CID 87473954) is N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide.
What is the SMILES notation for N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide?
The canonical SMILES for N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide is CC(C)(C)NCC(O)CON(Cl)C(=O)c1cccnc1Cl.
What is the InChIKey of N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide?
The InChIKey is GNMWKKREEQCQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19Cl2N3O3/c1-13(2,3)17-7-9(19)8-21-18(15)12(20)10-5-4-6-16-11(10)14/h4-6,9,17,19H,7-8H2,1-3H3.
What are the key properties of N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide?
N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide has a molecular weight of 336.22 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide is sourced from PubChem (CID 87473954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).