N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride

C36H52BCl2N5O5 — CID 160814804

IUPACN,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride
SMILESCC(C)N(C(=O)c1cccnc1)C(C)C.CC(C)N(C(=O)c1cnccc1B1OC(C)(C)C(C)(C)O1)C(C)C.Cl.O=C(Cl)c1cccnc1
InChIInChI=1S/C18H29BN2O3.C12H18N2O.C6H4ClNO.ClH/c1-12(2)21(13(3)4)16(22)14-11-20-10-9-15(14)19-23-17(5,6)18(7,8)24-19;1-9(2)14(10(3)4)12(15)11-6-5-7-13-8-11;7-6(9)5-2-1-3-8-4-5;/h9-13H,1-8H3;5-10H,1-4H3;1-4H;1H
InChIKeySNEIVFDONOKOEO-UHFFFAOYSA-N
MW716.56 g/mol
LogP6.86
Rot. Bonds8

About N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride

N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride (PubChem CID 160814804) has the molecular formula C36H52BCl2N5O5 and a molecular weight of 716.56 g/mol. Its IUPAC name is N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride.

Molecular Properties

Compound NameN,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride
PubChem CID160814804
Molecular FormulaC36H52BCl2N5O5
Molecular Weight716.56 g/mol
Exact Mass715.34
IUPAC NameN,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride
SMILESCC(C)N(C(=O)c1cccnc1)C(C)C.CC(C)N(C(=O)c1cnccc1B1OC(C)(C)C(C)(C)O1)C(C)C.Cl.O=C(Cl)c1cccnc1
InChIInChI=1S/C18H29BN2O3.C12H18N2O.C6H4ClNO.ClH/c1-12(2)21(13(3)4)16(22)14-11-20-10-9-15(14)19-23-17(5,6)18(7,8)24-19;1-9(2)14(10(3)4)12(15)11-6-5-7-13-8-11;7-6(9)5-2-1-3-8-4-5;/h9-13H,1-8H3;5-10H,1-4H3;1-4H;1H
InChIKeySNEIVFDONOKOEO-UHFFFAOYSA-N
XLogP6.86
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.56
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride?
The IUPAC name of N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride (CID 160814804) is N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride.
What is the SMILES notation for N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride?
The canonical SMILES for N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride is CC(C)N(C(=O)c1cccnc1)C(C)C.CC(C)N(C(=O)c1cnccc1B1OC(C)(C)C(C)(C)O1)C(C)C.Cl.O=C(Cl)c1cccnc1.
What is the InChIKey of N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride?
The InChIKey is SNEIVFDONOKOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN2O3.C12H18N2O.C6H4ClNO.ClH/c1-12(2)21(13(3)4)16(22)14-11-20-10-9-15(14)19-23-17(5,6)18(7,8)24-19;1-9(2)14(10(3)4)12(15)11-6-5-7-13-8-11;7-6(9)5-2-1-3-8-4-5;/h9-13H,1-8H3;5-10H,1-4H3;1-4H;1H.
What are the key properties of N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride?
N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride has a molecular weight of 716.56 g/mol, XLogP of 6.86, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(propan-2-yl)pyridine-3-carboxamide;N,N-di(propan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxamide;pyridine-3-carbonyl chloride;hydrochloride is sourced from PubChem (CID 160814804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).