N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide

C29H37ClN4O2 — CID 159745684

IUPACN-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ncccc1CCc1cccc(Cl)c1.Cc1cccnc1C(=O)NC(C)(C)C
InChIInChI=1S/C18H21ClN2O.C11H16N2O/c1-18(2,3)21-17(22)16-14(7-5-11-20-16)10-9-13-6-4-8-15(19)12-13;1-8-6-5-7-12-9(8)10(14)13-11(2,3)4/h4-8,11-12H,9-10H2,1-3H3,(H,21,22);5-7H,1-4H3,(H,13,14)
InChIKeyNDAAHNHWYKPSRY-UHFFFAOYSA-N
MW509.09 g/mol
LogP5.97
Rot. Bonds5

About N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide

N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide (PubChem CID 159745684) has the molecular formula C29H37ClN4O2 and a molecular weight of 509.09 g/mol. Its IUPAC name is N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide
PubChem CID159745684
Molecular FormulaC29H37ClN4O2
Molecular Weight509.09 g/mol
Exact Mass508.26
IUPAC NameN-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ncccc1CCc1cccc(Cl)c1.Cc1cccnc1C(=O)NC(C)(C)C
InChIInChI=1S/C18H21ClN2O.C11H16N2O/c1-18(2,3)21-17(22)16-14(7-5-11-20-16)10-9-13-6-4-8-15(19)12-13;1-8-6-5-7-12-9(8)10(14)13-11(2,3)4/h4-8,11-12H,9-10H2,1-3H3,(H,21,22);5-7H,1-4H3,(H,13,14)
InChIKeyNDAAHNHWYKPSRY-UHFFFAOYSA-N
XLogP5.97
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.09
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-3-(2-phenylethyl)pyridine-2-carboxamide
CID 14716816
3-[2-(3-chlorophenyl)ethyl]pyridine-2-carbonyl chloride
CID 21355676
N-methyl-3-[2-(3-methylphenyl)ethyl]pyridine-2-carboxamide
CID 18338468
13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-one;3-[2-(3-chlorophenyl)ethyl]-N-methylpyridine-2-carboxamide;hydrobromide
CID 159619713
N-tert-butyl-6-[2-(3-chlorophenyl)ethylamino]pyridazine-3-carboxamide
CID 109124842
N-[1-(1-aminoethylideneamino)-2-methyl-1-oxopropan-2-yl]-3-methylpyridine-2-carboxamide
CID 90983709
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
2-[(2S,3R)-3-amino-4-(3-chlorophenyl)-2-hydroxybutyl]-N-tert-butylpyridine-3-carboxamide
CID 66639462
N-[(3-chlorophenyl)methyl]-3-methylpyridin-2-amine
CID 60704963
3-[2-(3-chlorophenyl)ethylcarbamoyl]pyrazine-2-carboxylic acid
CID 53271007
N-tert-butyl-3-[2-(3-chlorophenyl)ethylamino]propanamide
CID 109031314
N-(1-amino-1-hydroxyimino-2-methylbutan-2-yl)-3-methylpyridine-2-carboxamide
CID 76940182

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide?
The IUPAC name of N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide (CID 159745684) is N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide is CC(C)(C)NC(=O)c1ncccc1CCc1cccc(Cl)c1.Cc1cccnc1C(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide?
The InChIKey is NDAAHNHWYKPSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O.C11H16N2O/c1-18(2,3)21-17(22)16-14(7-5-11-20-16)10-9-13-6-4-8-15(19)12-13;1-8-6-5-7-12-9(8)10(14)13-11(2,3)4/h4-8,11-12H,9-10H2,1-3H3,(H,21,22);5-7H,1-4H3,(H,13,14).
What are the key properties of N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide?
N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide has a molecular weight of 509.09 g/mol, XLogP of 5.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-(3-chlorophenyl)ethyl]pyridine-2-carboxamide;N-tert-butyl-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 159745684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).