(Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide

C17H23Cl2N3O7 — CID 159281346

IUPAC(Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide
SMILESCC(C)(C)NCC(O)CON(Cl)C(=O)c1cccnc1Cl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19Cl2N3O3.C4H4O4/c1-13(2,3)17-7-9(19)8-21-18(15)12(20)10-5-4-6-16-11(10)14;5-3(6)1-2-4(7)8/h4-6,9,17,19H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKYYNMJKXDWNBIX-BTJKTKAUSA-N
MW452.29 g/mol
LogP1.72
Rot. Bonds8

About (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide

(Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide (PubChem CID 159281346) has the molecular formula C17H23Cl2N3O7 and a molecular weight of 452.29 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide
PubChem CID159281346
Molecular FormulaC17H23Cl2N3O7
Molecular Weight452.29 g/mol
Exact Mass451.09
IUPAC Name(Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide
SMILESCC(C)(C)NCC(O)CON(Cl)C(=O)c1cccnc1Cl.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H19Cl2N3O3.C4H4O4/c1-13(2,3)17-7-9(19)8-21-18(15)12(20)10-5-4-6-16-11(10)14;5-3(6)1-2-4(7)8/h4-6,9,17,19H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKYYNMJKXDWNBIX-BTJKTKAUSA-N
XLogP1.72
TPSA149.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide (CID 159281346) is (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide is CC(C)(C)NCC(O)CON(Cl)C(=O)c1cccnc1Cl.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide?
The InChIKey is KYYNMJKXDWNBIX-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H19Cl2N3O3.C4H4O4/c1-13(2,3)17-7-9(19)8-21-18(15)12(20)10-5-4-6-16-11(10)14;5-3(6)1-2-4(7)8/h4-6,9,17,19H,7-8H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide?
(Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide has a molecular weight of 452.29 g/mol, XLogP of 1.72, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-[3-(tert-butylamino)-2-hydroxypropoxy]-N,2-dichloropyridine-3-carboxamide is sourced from PubChem (CID 159281346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).